2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone

C21H25NOS — CID 90608480

IUPAC2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone
SMILESO=C(CSCc1ccccc1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C21H25NOS/c23-21(17-24-16-18-9-3-1-4-10-18)22-14-8-7-13-20(15-22)19-11-5-2-6-12-19/h1-6,9-12,20H,7-8,13-17H2
InChIKeyIPDVPWRWVJVPDO-UHFFFAOYSA-N
MW339.50 g/mol
LogP4.72
Rot. Bonds5

About 2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone

2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone (PubChem CID 90608480) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone
PubChem CID90608480
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone
SMILESO=C(CSCc1ccccc1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C21H25NOS/c23-21(17-24-16-18-9-3-1-4-10-18)22-14-8-7-13-20(15-22)19-11-5-2-6-12-19/h1-6,9-12,20H,7-8,13-17H2
InChIKeyIPDVPWRWVJVPDO-UHFFFAOYSA-N
XLogP4.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608490
methyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
CID 78918834
2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356079
2-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfanylacetamide
CID 60605411
2-methoxy-1-(3-phenylazepan-1-yl)ethanone
CID 90608413
4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one
CID 129355632
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779
1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
CID 121147024
3-methyl-1-(3-phenylpiperidin-1-yl)butan-1-one
CID 141126685
furan-2-yl-(3-phenylazepan-1-yl)methanone
CID 90608497
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone
CID 71805586
1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 95207742

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone?
The IUPAC name of 2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone (CID 90608480) is 2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone is O=C(CSCc1ccccc1)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of 2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone?
The InChIKey is IPDVPWRWVJVPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NOS/c23-21(17-24-16-18-9-3-1-4-10-18)22-14-8-7-13-20(15-22)19-11-5-2-6-12-19/h1-6,9-12,20H,7-8,13-17H2.
What are the key properties of 2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone?
2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone has a molecular weight of 339.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone is sourced from PubChem (CID 90608480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).