3-(1-phenylsulfanylbutyl)cyclohexan-1-one

C16H22OS — CID 14906258

IUPAC3-(1-phenylsulfanylbutyl)cyclohexan-1-one
SMILESCCCC(Sc1ccccc1)C1CCCC(=O)C1
InChIInChI=1S/C16H22OS/c1-2-7-16(13-8-6-9-14(17)12-13)18-15-10-4-3-5-11-15/h3-5,10-11,13,16H,2,6-9,12H2,1H3
InChIKeyABHHVRJPMVTKGK-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.71
Rot. Bonds5

About 3-(1-phenylsulfanylbutyl)cyclohexan-1-one

3-(1-phenylsulfanylbutyl)cyclohexan-1-one (PubChem CID 14906258) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-(1-phenylsulfanylbutyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(1-phenylsulfanylbutyl)cyclohexan-1-one
PubChem CID14906258
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name3-(1-phenylsulfanylbutyl)cyclohexan-1-one
SMILESCCCC(Sc1ccccc1)C1CCCC(=O)C1
InChIInChI=1S/C16H22OS/c1-2-7-16(13-8-6-9-14(17)12-13)18-15-10-4-3-5-11-15/h3-5,10-11,13,16H,2,6-9,12H2,1H3
InChIKeyABHHVRJPMVTKGK-UHFFFAOYSA-N
XLogP4.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylsulfanylbutyl)cyclohexan-1-one?
The IUPAC name of 3-(1-phenylsulfanylbutyl)cyclohexan-1-one (CID 14906258) is 3-(1-phenylsulfanylbutyl)cyclohexan-1-one.
What is the SMILES notation for 3-(1-phenylsulfanylbutyl)cyclohexan-1-one?
The canonical SMILES for 3-(1-phenylsulfanylbutyl)cyclohexan-1-one is CCCC(Sc1ccccc1)C1CCCC(=O)C1.
What is the InChIKey of 3-(1-phenylsulfanylbutyl)cyclohexan-1-one?
The InChIKey is ABHHVRJPMVTKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-2-7-16(13-8-6-9-14(17)12-13)18-15-10-4-3-5-11-15/h3-5,10-11,13,16H,2,6-9,12H2,1H3.
What are the key properties of 3-(1-phenylsulfanylbutyl)cyclohexan-1-one?
3-(1-phenylsulfanylbutyl)cyclohexan-1-one has a molecular weight of 262.42 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylsulfanylbutyl)cyclohexan-1-one is sourced from PubChem (CID 14906258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).