(4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone

C13H17BrO2S — CID 116749151

IUPAC(4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone
SMILESCOC1(C(=O)c2cscc2Br)CCC(C)CC1
InChIInChI=1S/C13H17BrO2S/c1-9-3-5-13(16-2,6-4-9)12(15)10-7-17-8-11(10)14/h7-9H,3-6H2,1-2H3
InChIKeyKUHPUGSKZGFQKF-UHFFFAOYSA-N
MW317.25 g/mol
LogP4.29
Rot. Bonds3

About (4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone

(4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone (PubChem CID 116749151) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is (4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone.

Molecular Properties

Compound Name(4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone
PubChem CID116749151
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name(4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone
SMILESCOC1(C(=O)c2cscc2Br)CCC(C)CC1
InChIInChI=1S/C13H17BrO2S/c1-9-3-5-13(16-2,6-4-9)12(15)10-7-17-8-11(10)14/h7-9H,3-6H2,1-2H3
InChIKeyKUHPUGSKZGFQKF-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone?
The IUPAC name of (4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone (CID 116749151) is (4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone.
What is the SMILES notation for (4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone?
The canonical SMILES for (4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone is COC1(C(=O)c2cscc2Br)CCC(C)CC1.
What is the InChIKey of (4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone?
The InChIKey is KUHPUGSKZGFQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-9-3-5-13(16-2,6-4-9)12(15)10-7-17-8-11(10)14/h7-9H,3-6H2,1-2H3.
What are the key properties of (4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone?
(4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone has a molecular weight of 317.25 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone is sourced from PubChem (CID 116749151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).