3-phenylsulfanyl-1-(7-phenyl-1,4-thiazepan-4-yl)propan-1-one

C20H23NOS2 — CID 73169017

IUPAC3-phenylsulfanyl-1-(7-phenyl-1,4-thiazepan-4-yl)propan-1-one
SMILESO=C(CCSc1ccccc1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C20H23NOS2/c22-20(12-15-23-18-9-5-2-6-10-18)21-13-11-19(24-16-14-21)17-7-3-1-4-8-17/h1-10,19H,11-16H2
InChIKeyZVCHHIQNACARKQ-UHFFFAOYSA-N
MW357.54 g/mol
LogP4.88
Rot. Bonds5

About 3-phenylsulfanyl-1-(7-phenyl-1,4-thiazepan-4-yl)propan-1-one

3-phenylsulfanyl-1-(7-phenyl-1,4-thiazepan-4-yl)propan-1-one (PubChem CID 73169017) has the molecular formula C20H23NOS2 and a molecular weight of 357.54 g/mol. Its IUPAC name is 3-phenylsulfanyl-1-(7-phenyl-1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-phenylsulfanyl-1-(7-phenyl-1,4-thiazepan-4-yl)propan-1-one
PubChem CID73169017
Molecular FormulaC20H23NOS2
Molecular Weight357.54 g/mol
Exact Mass357.12
IUPAC Name3-phenylsulfanyl-1-(7-phenyl-1,4-thiazepan-4-yl)propan-1-one
SMILESO=C(CCSc1ccccc1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C20H23NOS2/c22-20(12-15-23-18-9-5-2-6-10-18)21-13-11-19(24-16-14-21)17-7-3-1-4-8-17/h1-10,19H,11-16H2
InChIKeyZVCHHIQNACARKQ-UHFFFAOYSA-N
XLogP4.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylphenyl)thio]-N-(2-phenylethyl)acetamide
CID 846869
N-(2-phenylethyl)-2-(phenylthio)propanamide
CID 2889783
N,N-diethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2889554
N-Phenethyl-2-phenylsulfanyl-acetamide
CID 846686
4-Methylphenyl 3-(4-methyl-1-piperidinyl)-3-oxopropyl sulfide
CID 900529
N-{2-[(2-methylbenzyl)thio]ethyl}-3-(phenylthio)propanamide
CID 2176189
3-phenyl-N-[2-(phenylthio)ethyl]propanamide
CID 2205200
N-[2-(1-cyclohexen-1-yl)ethyl]-2-[(4-methylphenyl)thio]propanamide
CID 2947047
1-methyl-4-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-1,4-diazepan-5-one
CID 16060966
4-[2-(4-Methylphenyl)sulfanylethyl]-1-propyl-1,4-diazepan-5-one
CID 16060969
4-[(2S)-4-methyl-1-(4-methylphenyl)sulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one
CID 16060985
4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
CID 16746489

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-1-(7-phenyl-1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 3-phenylsulfanyl-1-(7-phenyl-1,4-thiazepan-4-yl)propan-1-one (CID 73169017) is 3-phenylsulfanyl-1-(7-phenyl-1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 3-phenylsulfanyl-1-(7-phenyl-1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 3-phenylsulfanyl-1-(7-phenyl-1,4-thiazepan-4-yl)propan-1-one is O=C(CCSc1ccccc1)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of 3-phenylsulfanyl-1-(7-phenyl-1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is ZVCHHIQNACARKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS2/c22-20(12-15-23-18-9-5-2-6-10-18)21-13-11-19(24-16-14-21)17-7-3-1-4-8-17/h1-10,19H,11-16H2.
What are the key properties of 3-phenylsulfanyl-1-(7-phenyl-1,4-thiazepan-4-yl)propan-1-one?
3-phenylsulfanyl-1-(7-phenyl-1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 357.54 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-1-(7-phenyl-1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 73169017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).