N-Butyl-1,2-benzisothiazolin-3-one

C₁₁H₁₃NOSCAS 4299-07-4207.29 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₁₃NOS
Molar mass: 207.29 g/mol
Exact mass: 207.0718 Da
logP: 2.86Crippen estimate
Polar surface area: 22.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Danger

H314 Causes severe skin burns and eye damageSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 606-079-00-3), via PubChem.

Precautionary statements

P260, P261, P264, P272, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P391, P405, P501

Identifiers

CAS number

4299-07-4

SMILES

CCCCn1sc2ccccc2c1=O

InChIKey

LUYIHWDYPAZCNN-UHFFFAOYSA-N

InChI

InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all

1,2-Benzisothiazol-3(2H)-one, 2-butyl-
1,2-Benzisothiazolin-3-one, 2-butyl-
2-Butyl-1,2-benzisothiazol-3(2H)-one
Densil DN
N-Butylbenzisothiazolin-3-one
Vanquish 100
Proxel XL 2S
2-Butyl-2,3-dihydrobenzisothiazol-3-one
BBIT
N-n-Butyl-1,2-benzisothiazolin-3-one
2-Butylbenzo[d]isothiazol-3(2H)-one
2-n-Butylbenzisothiazolin-3-one
2-Butyl-1,2-benzisothiazolin-3-one

Work with N-Butyl-1,2-benzisothiazolin-3-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Methyl-1,2-benzothiazol-3(2H)-one2527-66-450 % similar Solvent yellow 9812671-74-845 % similar Dichlorooctylisothiazolinone64359-81-542 % similar 2-n-Octyl-4-isothiazolin-3-one26530-20-139 % similar 9,10-Dibutoxyanthracene76275-14-434 % similar n-Butylbenzene104-51-832 % similar 1-Butyl-2-methyl-1H-indole42951-35-932 % similar Pentylbenzene538-68-132 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook