2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one

C16H21ClOS — CID 13382699

IUPAC2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one
SMILESO=C1CCCC1C(CCCCCl)Sc1ccccc1
InChIInChI=1S/C16H21ClOS/c17-12-5-4-11-16(14-9-6-10-15(14)18)19-13-7-2-1-3-8-13/h1-3,7-8,14,16H,4-6,9-12H2
InChIKeyYRWPOBQSKOYBRA-UHFFFAOYSA-N
MW296.86 g/mol
LogP4.93
Rot. Bonds7

About 2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one

2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one (PubChem CID 13382699) has the molecular formula C16H21ClOS and a molecular weight of 296.86 g/mol. Its IUPAC name is 2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one
PubChem CID13382699
Molecular FormulaC16H21ClOS
Molecular Weight296.86 g/mol
Exact Mass296.10
IUPAC Name2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one
SMILESO=C1CCCC1C(CCCCCl)Sc1ccccc1
InChIInChI=1S/C16H21ClOS/c17-12-5-4-11-16(14-9-6-10-15(14)18)19-13-7-2-1-3-8-13/h1-3,7-8,14,16H,4-6,9-12H2
InChIKeyYRWPOBQSKOYBRA-UHFFFAOYSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.86
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(3Z)-4-(phenylsulfanyl)-3-butenyl]cyclopentanone
CID 10037582
2-(3-Phenylsulfanylpropyl)cyclohexan-1-one
CID 12628199
3-[1-(Phenylsulfanyl)butyl]cyclohexanone
CID 14906258
(3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one
CID 5467539
2-[(E)-4-phenylsulfanylbut-3-enyl]cyclopentan-1-one
CID 10422048
(E,5S)-2-ethenyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoyl chloride
CID 11131111
2-(Benzenesulfinyl)-2-chloro-1-cyclohexylethanone
CID 11140649
3-[2-Methyl-1-(phenylsulfanyl)propyl]cyclohexanone
CID 12362701
1-Chloro-1-phenylsulfanyloctan-2-one
CID 13093421
3-Methyl-2-(phenylsulfanyl)cycloheptanone
CID 13803256
1-Chloro-1-phenylsulfanyldecan-2-one
CID 15700555
4-(Cyclohexen-1-yl)-3-phenylsulfanylpentan-2-one
CID 85878473

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one?
The IUPAC name of 2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one (CID 13382699) is 2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one.
What is the SMILES notation for 2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one?
The canonical SMILES for 2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one is O=C1CCCC1C(CCCCCl)Sc1ccccc1.
What is the InChIKey of 2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one?
The InChIKey is YRWPOBQSKOYBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClOS/c17-12-5-4-11-16(14-9-6-10-15(14)18)19-13-7-2-1-3-8-13/h1-3,7-8,14,16H,4-6,9-12H2.
What are the key properties of 2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one?
2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one has a molecular weight of 296.86 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one is sourced from PubChem (CID 13382699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).