1-(3-bromophenyl)-2-cyclohexylsulfanylethanone

C14H17BrOS — CID 60645355

IUPAC1-(3-bromophenyl)-2-cyclohexylsulfanylethanone
SMILESO=C(CSC1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C14H17BrOS/c15-12-6-4-5-11(9-12)14(16)10-17-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2
InChIKeyQLBJQAJUFPQCPK-UHFFFAOYSA-N
MW313.26 g/mol
LogP4.70
Rot. Bonds4

About 1-(3-bromophenyl)-2-cyclohexylsulfanylethanone

1-(3-bromophenyl)-2-cyclohexylsulfanylethanone (PubChem CID 60645355) has the molecular formula C14H17BrOS and a molecular weight of 313.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-cyclohexylsulfanylethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-cyclohexylsulfanylethanone
PubChem CID60645355
Molecular FormulaC14H17BrOS
Molecular Weight313.26 g/mol
Exact Mass312.02
IUPAC Name1-(3-bromophenyl)-2-cyclohexylsulfanylethanone
SMILESO=C(CSC1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C14H17BrOS/c15-12-6-4-5-11(9-12)14(16)10-17-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2
InChIKeyQLBJQAJUFPQCPK-UHFFFAOYSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclohexylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 65139426
1-(3-bromophenyl)-2-cyclopentylethanone
CID 62620769
1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone
CID 63119723
2-cyclopentylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 2381216
2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone
CID 63115450
1-(3-bromophenyl)-2-cyclohexylsulfinylethanone
CID 64639949
2-cyclohexylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 60645369
2-cyclohexylsulfanyl-1-(2-ethyl-3H-benzimidazol-5-yl)ethanone
CID 82052673
1-(3-bromophenyl)-2-cyclopentylsulfinylethanone
CID 64639173
[2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium
CID 2408697
2-cyclohexylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 65139680
1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495053

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-cyclohexylsulfanylethanone?
The IUPAC name of 1-(3-bromophenyl)-2-cyclohexylsulfanylethanone (CID 60645355) is 1-(3-bromophenyl)-2-cyclohexylsulfanylethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-cyclohexylsulfanylethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-cyclohexylsulfanylethanone is O=C(CSC1CCCCC1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-cyclohexylsulfanylethanone?
The InChIKey is QLBJQAJUFPQCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrOS/c15-12-6-4-5-11(9-12)14(16)10-17-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2.
What are the key properties of 1-(3-bromophenyl)-2-cyclohexylsulfanylethanone?
1-(3-bromophenyl)-2-cyclohexylsulfanylethanone has a molecular weight of 313.26 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-cyclohexylsulfanylethanone is sourced from PubChem (CID 60645355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).