2-[(Z)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one

C15H18OS — CID 10037582

IUPAC2-[(Z)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one
SMILESO=C1CCCC1CC/C=C\Sc1ccccc1
InChIInChI=1S/C15H18OS/c16-15-11-6-8-13(15)7-4-5-12-17-14-9-2-1-3-10-14/h1-3,5,9-10,12-13H,4,6-8,11H2/b12-5-
InChIKeyBCYKTCFQDXIOTR-XGICHPGQSA-N
MW246.38 g/mol
LogP4.44
Rot. Bonds5

About 2-[(Z)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one

2-[(Z)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one (PubChem CID 10037582) has the molecular formula C15H18OS and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-[(Z)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[(Z)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one
PubChem CID10037582
Molecular FormulaC15H18OS
Molecular Weight246.38 g/mol
Exact Mass246.11
IUPAC Name2-[(Z)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one
SMILESO=C1CCCC1CC/C=C\Sc1ccccc1
InChIInChI=1S/C15H18OS/c16-15-11-6-8-13(15)7-4-5-12-17-14-9-2-1-3-10-14/h1-3,5,9-10,12-13H,4,6-8,11H2/b12-5-
InChIKeyBCYKTCFQDXIOTR-XGICHPGQSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-Dihydro-1-benzothiepin-4(5H)-one
CID 12371621
2-(Phenylthio)cyclododecanone
CID 317517
1-[4-(Methylsulfanyl)phenyl]propan-2-one
CID 13457708
1-[2-(Methylsulfanyl)phenyl]propan-2-one
CID 11480815
2-Methyl-3-(phenylsulfanyl)cyclopentan-1-one
CID 64904469
(2E,5E)-2-(2-Methylpropylidene)-5-{[4-(methylsulfanyl)phenyl]methylidene}cyclopentan-1-one
CID 24058220
S-phenyl cyclohexanecarbothioate
CID 10900146
Cyclopentanone, 2-(phenylthio)-
CID 586052
4-(4-Methylphenyl)sulfanyl-4-phenylbutan-2-one
CID 3127839
Cyclopentanone, 3-(phenylthio)-
CID 10954397
4-Thiophen-2-ylpentan-2-one
CID 12330412
3-Thiophen-2-ylcyclohexan-1-one
CID 12477268

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one?
The IUPAC name of 2-[(Z)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one (CID 10037582) is 2-[(Z)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one.
What is the SMILES notation for 2-[(Z)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one?
The canonical SMILES for 2-[(Z)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one is O=C1CCCC1CC/C=C\Sc1ccccc1.
What is the InChIKey of 2-[(Z)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one?
The InChIKey is BCYKTCFQDXIOTR-XGICHPGQSA-N. The full InChI is InChI=1S/C15H18OS/c16-15-11-6-8-13(15)7-4-5-12-17-14-9-2-1-3-10-14/h1-3,5,9-10,12-13H,4,6-8,11H2/b12-5-.
What are the key properties of 2-[(Z)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one?
2-[(Z)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one has a molecular weight of 246.38 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one is sourced from PubChem (CID 10037582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).