3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one

C20H30OS — CID 94780175

IUPAC3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one
SMILESCC(C)CCSc1ccc(C(=O)CCC2CCCCC2)cc1
InChIInChI=1S/C20H30OS/c1-16(2)14-15-22-19-11-9-18(10-12-19)20(21)13-8-17-6-4-3-5-7-17/h9-12,16-17H,3-8,13-15H2,1-2H3
InChIKeyJBKUQQCXBAWVRO-UHFFFAOYSA-N
MW318.53 g/mol
LogP6.37
Rot. Bonds8

About 3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one

3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one (PubChem CID 94780175) has the molecular formula C20H30OS and a molecular weight of 318.53 g/mol. Its IUPAC name is 3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one
PubChem CID94780175
Molecular FormulaC20H30OS
Molecular Weight318.53 g/mol
Exact Mass318.20
IUPAC Name3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one
SMILESCC(C)CCSc1ccc(C(=O)CCC2CCCCC2)cc1
InChIInChI=1S/C20H30OS/c1-16(2)14-15-22-19-11-9-18(10-12-19)20(21)13-8-17-6-4-3-5-7-17/h9-12,16-17H,3-8,13-15H2,1-2H3
InChIKeyJBKUQQCXBAWVRO-UHFFFAOYSA-N
XLogP6.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.53
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one (CID 94780175) is 3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one is CC(C)CCSc1ccc(C(=O)CCC2CCCCC2)cc1.
What is the InChIKey of 3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one?
The InChIKey is JBKUQQCXBAWVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30OS/c1-16(2)14-15-22-19-11-9-18(10-12-19)20(21)13-8-17-6-4-3-5-7-17/h9-12,16-17H,3-8,13-15H2,1-2H3.
What are the key properties of 3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one?
3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one has a molecular weight of 318.53 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 94780175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).