chempirical

(2S,6R)-6-Amino-2-(2-thienyl)-1,4-thiazepan-5-one

C9H12N2OS2CAS 110221-26-6228.33 g/mol

Open in Covalent MOL file
SONHNH2S
AmideLactamPrimary amineSulfide

Properties

Molecular formula
C9H12N2OS2
Molar mass
228.33 g/mol
Exact mass
228.0391 Da
logP
0.98Crippen estimate
Polar surface area
55.1 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1
Stereocentres
S, Rin SMILES atom order

Identifiers

CAS number
110221-26-6
SMILES
C1[C@H](SC[C@@H](C(=O)N1)N)C2=CC=CS2
InChIKey
JIKPFDXBWSSTCF-XPUUQOCRSA-N
InChI
InChI=1S/C9H12N2OS2/c10-6-5-14-8(4-11-9(6)12)7-2-1-3-13-7/h1-3,6,8H,4-5,10H2,(H,11,12)/t6-,8-/m0/s1

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

Work with (2S,6R)-6-Amino-2-(2-thienyl)-1,4-thiazepan-5-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-(2-Thienyl)-4-thiazolidinecarboxylic acid32451-19-740 % similar α-Amino-2-thiopheneacetic acid21124-40-338 % similar L-α-(2-Thienyl)glycine43189-45-338 % similar 2-Thienylalanine2021-58-136 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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