cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid

C13H21NO3S — CID 114092098

IUPACcis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCCSCC1
InChIInChI=1S/C13H21NO3S/c15-12(14-6-3-8-18-9-7-14)10-4-1-2-5-11(10)13(16)17/h10-11H,1-9H2,(H,16,17)/t10-,11+/m1/s1
InChIKeyNAGYHSYIUAHQGF-MNOVXSKESA-N
MW271.38 g/mol
LogP1.84
Rot. Bonds2

About cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 114092098) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID114092098
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Namecis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCCSCC1
InChIInChI=1S/C13H21NO3S/c15-12(14-6-3-8-18-9-7-14)10-4-1-2-5-11(10)13(16)17/h10-11H,1-9H2,(H,16,17)/t10-,11+/m1/s1
InChIKeyNAGYHSYIUAHQGF-MNOVXSKESA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone
CID 96526393
2-[4-(2-carboxycyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 4025165
cyclopropyl(1,4-thiazepan-4-yl)methanone
CID 60773784
2-(4-acetylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 16786759
cis-(1R,2S)-2-(piperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 42427085
[(1S,2R)-2-aminocyclopentyl]-thiomorpholin-4-ylmethanone
CID 164661854
cis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid
CID 94243487
2-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 43246110
azetidin-2-yl(1,4-thiazepan-4-yl)methanone
CID 130767550
3-(thiomorpholine-4-carbonyl)cyclohexane-1-carboxylic acid
CID 63782956
cycloheptyl(thiomorpholin-4-yl)methanone
CID 71934333
trans-(1S,2S)-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 124723311

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid (CID 114092098) is cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCCSCC1.
What is the InChIKey of cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is NAGYHSYIUAHQGF-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21NO3S/c15-12(14-6-3-8-18-9-7-14)10-4-1-2-5-11(10)13(16)17/h10-11H,1-9H2,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 271.38 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114092098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).