4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one

C17H26OS — CID 13176142

IUPAC4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one
SMILESCC/C=C\CC1=C(C)C(SC2CCCCC2)CC1=O
InChIInChI=1S/C17H26OS/c1-3-4-6-11-15-13(2)17(12-16(15)18)19-14-9-7-5-8-10-14/h4,6,14,17H,3,5,7-12H2,1-2H3/b6-4-
InChIKeyBWUKXTVZVFPCKA-XQRVVYSFSA-N
MW278.46 g/mol
LogP5.07
Rot. Bonds5

About 4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one

4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one (PubChem CID 13176142) has the molecular formula C17H26OS and a molecular weight of 278.46 g/mol. Its IUPAC name is 4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one
PubChem CID13176142
Molecular FormulaC17H26OS
Molecular Weight278.46 g/mol
Exact Mass278.17
IUPAC Name4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one
SMILESCC/C=C\CC1=C(C)C(SC2CCCCC2)CC1=O
InChIInChI=1S/C17H26OS/c1-3-4-6-11-15-13(2)17(12-16(15)18)19-14-9-7-5-8-10-14/h4,6,14,17H,3,5,7-12H2,1-2H3/b6-4-
InChIKeyBWUKXTVZVFPCKA-XQRVVYSFSA-N
XLogP5.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one?
The IUPAC name of 4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one (CID 13176142) is 4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for 4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one?
The canonical SMILES for 4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one is CC/C=C\CC1=C(C)C(SC2CCCCC2)CC1=O.
What is the InChIKey of 4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one?
The InChIKey is BWUKXTVZVFPCKA-XQRVVYSFSA-N. The full InChI is InChI=1S/C17H26OS/c1-3-4-6-11-15-13(2)17(12-16(15)18)19-14-9-7-5-8-10-14/h4,6,14,17H,3,5,7-12H2,1-2H3/b6-4-.
What are the key properties of 4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one?
4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one has a molecular weight of 278.46 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 13176142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).