[(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone

C16H29NOS — CID 99810866

IUPAC[(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone
SMILESCCS[C@@H]1CCCCN(C(=O)[C@@H]2CCC[C@H](C)C2)C1
InChIInChI=1S/C16H29NOS/c1-3-19-15-9-4-5-10-17(12-15)16(18)14-8-6-7-13(2)11-14/h13-15H,3-12H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyNDPOELAJJWJQHP-RRFJBIMHSA-N
MW283.48 g/mol
LogP3.95
Rot. Bonds3

About [(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone

[(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone (PubChem CID 99810866) has the molecular formula C16H29NOS and a molecular weight of 283.48 g/mol. Its IUPAC name is [(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone.

Molecular Properties

Compound Name[(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone
PubChem CID99810866
Molecular FormulaC16H29NOS
Molecular Weight283.48 g/mol
Exact Mass283.20
IUPAC Name[(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone
SMILESCCS[C@@H]1CCCCN(C(=O)[C@@H]2CCC[C@H](C)C2)C1
InChIInChI=1S/C16H29NOS/c1-3-19-15-9-4-5-10-17(12-15)16(18)14-8-6-7-13(2)11-14/h13-15H,3-12H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyNDPOELAJJWJQHP-RRFJBIMHSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-ethylsulfanylazepan-1-yl)-piperidin-3-ylmethanone
CID 119323611
3-amino-1-(3-ethylsulfanylazepan-1-yl)propan-1-one
CID 119323587
3-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63790111
2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride
CID 119323608
[1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone
CID 126817188
1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one
CID 86938379
2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride
CID 120989656
5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid
CID 119184955
3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 86938919
2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one
CID 167988233
(3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone
CID 126839952
(3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone
CID 126836009

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone?
The IUPAC name of [(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone (CID 99810866) is [(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone.
What is the SMILES notation for [(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone?
The canonical SMILES for [(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone is CCS[C@@H]1CCCCN(C(=O)[C@@H]2CCC[C@H](C)C2)C1.
What is the InChIKey of [(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone?
The InChIKey is NDPOELAJJWJQHP-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H29NOS/c1-3-19-15-9-4-5-10-17(12-15)16(18)14-8-6-7-13(2)11-14/h13-15H,3-12H2,1-2H3/t13-,14+,15+/m0/s1.
What are the key properties of [(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone?
[(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone has a molecular weight of 283.48 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone is sourced from PubChem (CID 99810866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).