(3-bromothiophen-2-yl)-(4-methylcyclohexen-1-yl)methanone

C12H13BrOS — CID 103451175

IUPAC(3-bromothiophen-2-yl)-(4-methylcyclohexen-1-yl)methanone
SMILESCC1CC=C(C(=O)c2sccc2Br)CC1
InChIInChI=1S/C12H13BrOS/c1-8-2-4-9(5-3-8)11(14)12-10(13)6-7-15-12/h4,6-8H,2-3,5H2,1H3
InChIKeyCVKJLLPEGXBVCI-UHFFFAOYSA-N
MW285.21 g/mol
LogP4.44
Rot. Bonds2

About (3-bromothiophen-2-yl)-(4-methylcyclohexen-1-yl)methanone

(3-bromothiophen-2-yl)-(4-methylcyclohexen-1-yl)methanone (PubChem CID 103451175) has the molecular formula C12H13BrOS and a molecular weight of 285.21 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-(4-methylcyclohexen-1-yl)methanone.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-(4-methylcyclohexen-1-yl)methanone
PubChem CID103451175
Molecular FormulaC12H13BrOS
Molecular Weight285.21 g/mol
Exact Mass283.99
IUPAC Name(3-bromothiophen-2-yl)-(4-methylcyclohexen-1-yl)methanone
SMILESCC1CC=C(C(=O)c2sccc2Br)CC1
InChIInChI=1S/C12H13BrOS/c1-8-2-4-9(5-3-8)11(14)12-10(13)6-7-15-12/h4,6-8H,2-3,5H2,1H3
InChIKeyCVKJLLPEGXBVCI-UHFFFAOYSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-(4-methylcyclohexen-1-yl)methanone?
The IUPAC name of (3-bromothiophen-2-yl)-(4-methylcyclohexen-1-yl)methanone (CID 103451175) is (3-bromothiophen-2-yl)-(4-methylcyclohexen-1-yl)methanone.
What is the SMILES notation for (3-bromothiophen-2-yl)-(4-methylcyclohexen-1-yl)methanone?
The canonical SMILES for (3-bromothiophen-2-yl)-(4-methylcyclohexen-1-yl)methanone is CC1CC=C(C(=O)c2sccc2Br)CC1.
What is the InChIKey of (3-bromothiophen-2-yl)-(4-methylcyclohexen-1-yl)methanone?
The InChIKey is CVKJLLPEGXBVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrOS/c1-8-2-4-9(5-3-8)11(14)12-10(13)6-7-15-12/h4,6-8H,2-3,5H2,1H3.
What are the key properties of (3-bromothiophen-2-yl)-(4-methylcyclohexen-1-yl)methanone?
(3-bromothiophen-2-yl)-(4-methylcyclohexen-1-yl)methanone has a molecular weight of 285.21 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-(4-methylcyclohexen-1-yl)methanone is sourced from PubChem (CID 103451175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).