3-(4-tert-butylphenyl)sulfanylcyclohexan-1-one

C16H22OS — CID 12731820

IUPAC3-(4-tert-butylphenyl)sulfanylcyclohexan-1-one
SMILESCC(C)(C)c1ccc(SC2CCCC(=O)C2)cc1
InChIInChI=1S/C16H22OS/c1-16(2,3)12-7-9-14(10-8-12)18-15-6-4-5-13(17)11-15/h7-10,15H,4-6,11H2,1-3H3
InChIKeyPGYAIVJHGZHBIE-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.59
Rot. Bonds2

About 3-(4-tert-butylphenyl)sulfanylcyclohexan-1-one

3-(4-tert-butylphenyl)sulfanylcyclohexan-1-one (PubChem CID 12731820) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfanylcyclohexan-1-one
PubChem CID12731820
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name3-(4-tert-butylphenyl)sulfanylcyclohexan-1-one
SMILESCC(C)(C)c1ccc(SC2CCCC(=O)C2)cc1
InChIInChI=1S/C16H22OS/c1-16(2,3)12-7-9-14(10-8-12)18-15-6-4-5-13(17)11-15/h7-10,15H,4-6,11H2,1-3H3
InChIKeyPGYAIVJHGZHBIE-UHFFFAOYSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfanylcyclohexan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)sulfanylcyclohexan-1-one (CID 12731820) is 3-(4-tert-butylphenyl)sulfanylcyclohexan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfanylcyclohexan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfanylcyclohexan-1-one is CC(C)(C)c1ccc(SC2CCCC(=O)C2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfanylcyclohexan-1-one?
The InChIKey is PGYAIVJHGZHBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-16(2,3)12-7-9-14(10-8-12)18-15-6-4-5-13(17)11-15/h7-10,15H,4-6,11H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfanylcyclohexan-1-one?
3-(4-tert-butylphenyl)sulfanylcyclohexan-1-one has a molecular weight of 262.42 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfanylcyclohexan-1-one is sourced from PubChem (CID 12731820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).