2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one

C17H21ClOS — CID 13379109

IUPAC2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one
SMILESCC(C)=C(CC1CCCCC1=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClOS/c1-12(2)17(11-13-5-3-4-6-16(13)19)20-15-9-7-14(18)8-10-15/h7-10,13H,3-6,11H2,1-2H3
InChIKeyOBQOOFJZTDJNLA-UHFFFAOYSA-N
MW308.87 g/mol
LogP5.88
Rot. Bonds4

About 2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one

2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one (PubChem CID 13379109) has the molecular formula C17H21ClOS and a molecular weight of 308.87 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one
PubChem CID13379109
Molecular FormulaC17H21ClOS
Molecular Weight308.87 g/mol
Exact Mass308.10
IUPAC Name2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one
SMILESCC(C)=C(CC1CCCCC1=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClOS/c1-12(2)17(11-13-5-3-4-6-16(13)19)20-15-9-7-14(18)8-10-15/h7-10,13H,3-6,11H2,1-2H3
InChIKeyOBQOOFJZTDJNLA-UHFFFAOYSA-N
XLogP5.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.87
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one (CID 13379109) is 2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one is CC(C)=C(CC1CCCCC1=O)Sc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one?
The InChIKey is OBQOOFJZTDJNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClOS/c1-12(2)17(11-13-5-3-4-6-16(13)19)20-15-9-7-14(18)8-10-15/h7-10,13H,3-6,11H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one?
2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one has a molecular weight of 308.87 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one is sourced from PubChem (CID 13379109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).