2-cyclopentylsulfanyl-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone

C18H25NOS2 — CID 99878302

IUPAC2-cyclopentylsulfanyl-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CCS[C@H](c2ccccc2)CC1
InChIInChI=1S/C18H25NOS2/c20-18(14-22-16-8-4-5-9-16)19-11-10-17(21-13-12-19)15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2/t17-/m0/s1
InChIKeyNOZJZUCJXUNEIB-KRWDZBQOSA-N
MW335.54 g/mol
LogP4.37
Rot. Bonds4

About 2-cyclopentylsulfanyl-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone

2-cyclopentylsulfanyl-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone (PubChem CID 99878302) has the molecular formula C18H25NOS2 and a molecular weight of 335.54 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone
PubChem CID99878302
Molecular FormulaC18H25NOS2
Molecular Weight335.54 g/mol
Exact Mass335.14
IUPAC Name2-cyclopentylsulfanyl-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CCS[C@H](c2ccccc2)CC1
InChIInChI=1S/C18H25NOS2/c20-18(14-22-16-8-4-5-9-16)19-11-10-17(21-13-12-19)15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2/t17-/m0/s1
InChIKeyNOZJZUCJXUNEIB-KRWDZBQOSA-N
XLogP4.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(2-fluorophenyl)methylsulfanyl]-N-methyl-N-(2-phenylethyl)propanamide
CID 5051693
Ethyl 7-phenyl-1,4-thiazepane-4-carboxylate
CID 73169006
1-[4-(3-Benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone
CID 75434921
Cyclopropyl(7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl)methanone
CID 90631615
2-(cyclopentylthio)-1-[(R)-3-(p-fluorophenyl)-1-azepanyl]-1-ethanone
CID 99882580
2-(Benzylthio)-1-(4-(((4,5-dihydrothiazol-2-yl)thio)methyl)piperidin-1-yl)ethanone
CID 71801011
2-(Benzylthio)-1-(3-(methylthio)pyrrolidin-1-yl)ethanone
CID 72717835
1-(7-Phenyl-1,4-thiazepan-4-yl)-3-(phenylthio)propan-1-one
CID 73169017
2-(benzylthio)-1-((1R,5S)-3-(methylthio)-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 76148556

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-cyclopentylsulfanyl-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone (CID 99878302) is 2-cyclopentylsulfanyl-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-cyclopentylsulfanyl-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-cyclopentylsulfanyl-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone is O=C(CSC1CCCC1)N1CCS[C@H](c2ccccc2)CC1.
What is the InChIKey of 2-cyclopentylsulfanyl-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone?
The InChIKey is NOZJZUCJXUNEIB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25NOS2/c20-18(14-22-16-8-4-5-9-16)19-11-10-17(21-13-12-19)15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2/t17-/m0/s1.
What are the key properties of 2-cyclopentylsulfanyl-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone?
2-cyclopentylsulfanyl-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone has a molecular weight of 335.54 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 99878302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).