1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one

C13H17BrOS2 — CID 65139576

IUPAC1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one
SMILESO=C(CSC1CCCCC1)Cc1cc(Br)cs1
InChIInChI=1S/C13H17BrOS2/c14-10-6-13(16-8-10)7-11(15)9-17-12-4-2-1-3-5-12/h6,8,12H,1-5,7,9H2
InChIKeyYEDZQQHCBRLTGW-UHFFFAOYSA-N
MW333.32 g/mol
LogP4.69
Rot. Bonds5

About 1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one

1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one (PubChem CID 65139576) has the molecular formula C13H17BrOS2 and a molecular weight of 333.32 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one
PubChem CID65139576
Molecular FormulaC13H17BrOS2
Molecular Weight333.32 g/mol
Exact Mass331.99
IUPAC Name1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one
SMILESO=C(CSC1CCCCC1)Cc1cc(Br)cs1
InChIInChI=1S/C13H17BrOS2/c14-10-6-13(16-8-10)7-11(15)9-17-12-4-2-1-3-5-12/h6,8,12H,1-5,7,9H2
InChIKeyYEDZQQHCBRLTGW-UHFFFAOYSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(cyclohexylsulfanylmethyl)thiophene
CID 63457423
2-(4-bromothiophen-2-yl)-1-cycloheptylethanone
CID 65399690
1-(5-bromo-2-fluorophenyl)-3-cyclohexylsulfanylpropan-2-one
CID 65139930
2-(4-bromothiophen-2-yl)-N-cyclopentylacetamide
CID 110769887
1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one
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CID 116595278
1-(4-bromothiophen-2-yl)-4-(cyclopropylamino)butan-2-one
CID 116559386
4-amino-1-(4-bromothiophen-2-yl)-4-cyclopropylbutan-2-one
CID 116608847
1-(2-chlorophenyl)-3-cyclohexylsulfanylpropan-2-one
CID 65139677
3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one
CID 116751115
1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one
CID 105092529
1-cyclopentylsulfanyl-3-(3,5-dimethylphenyl)propan-2-one
CID 65138899

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one?
The IUPAC name of 1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one (CID 65139576) is 1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one is O=C(CSC1CCCCC1)Cc1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one?
The InChIKey is YEDZQQHCBRLTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS2/c14-10-6-13(16-8-10)7-11(15)9-17-12-4-2-1-3-5-12/h6,8,12H,1-5,7,9H2.
What are the key properties of 1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one?
1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one has a molecular weight of 333.32 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one is sourced from PubChem (CID 65139576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).