1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one

C16H31NOS — CID 86938379

IUPAC1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one
SMILESCCSC1CCCCN(C(=O)CC(C)C(C)(C)C)C1
InChIInChI=1S/C16H31NOS/c1-6-19-14-9-7-8-10-17(12-14)15(18)11-13(2)16(3,4)5/h13-14H,6-12H2,1-5H3
InChIKeyIEBXPSQSGHHATI-UHFFFAOYSA-N
MW285.50 g/mol
LogP4.19
Rot. Bonds4

About 1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one

1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one (PubChem CID 86938379) has the molecular formula C16H31NOS and a molecular weight of 285.50 g/mol. Its IUPAC name is 1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one
PubChem CID86938379
Molecular FormulaC16H31NOS
Molecular Weight285.50 g/mol
Exact Mass285.21
IUPAC Name1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one
SMILESCCSC1CCCCN(C(=O)CC(C)C(C)(C)C)C1
InChIInChI=1S/C16H31NOS/c1-6-19-14-9-7-8-10-17(12-14)15(18)11-13(2)16(3,4)5/h13-14H,6-12H2,1-5H3
InChIKeyIEBXPSQSGHHATI-UHFFFAOYSA-N
XLogP4.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one 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

3-amino-1-(3-ethylsulfanylazepan-1-yl)propan-1-one
CID 119323587
[1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone
CID 126817188
2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride
CID 119323608
1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride
CID 119934172
1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 63833340
2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride
CID 120989656
1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one
CID 63832597
1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one
CID 102962283
[(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone
CID 99810866
3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one
CID 81427089
2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one
CID 167988233
(3-ethylsulfanylazepan-1-yl)-piperidin-3-ylmethanone
CID 119323611

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one (CID 86938379) is 1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one is CCSC1CCCCN(C(=O)CC(C)C(C)(C)C)C1.
What is the InChIKey of 1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one?
The InChIKey is IEBXPSQSGHHATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NOS/c1-6-19-14-9-7-8-10-17(12-14)15(18)11-13(2)16(3,4)5/h13-14H,6-12H2,1-5H3.
What are the key properties of 1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one?
1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one has a molecular weight of 285.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 86938379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).