(5-bromo-2-methylthiophen-3-yl)-(1-methylcyclohexyl)methanone

C13H17BrOS — CID 106826637

IUPAC(5-bromo-2-methylthiophen-3-yl)-(1-methylcyclohexyl)methanone
SMILESCc1sc(Br)cc1C(=O)C1(C)CCCCC1
InChIInChI=1S/C13H17BrOS/c1-9-10(8-11(14)16-9)12(15)13(2)6-4-3-5-7-13/h8H,3-7H2,1-2H3
InChIKeyMRQPEWPEWFHWGB-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.97
Rot. Bonds2

About (5-bromo-2-methylthiophen-3-yl)-(1-methylcyclohexyl)methanone

(5-bromo-2-methylthiophen-3-yl)-(1-methylcyclohexyl)methanone (PubChem CID 106826637) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is (5-bromo-2-methylthiophen-3-yl)-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name(5-bromo-2-methylthiophen-3-yl)-(1-methylcyclohexyl)methanone
PubChem CID106826637
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name(5-bromo-2-methylthiophen-3-yl)-(1-methylcyclohexyl)methanone
SMILESCc1sc(Br)cc1C(=O)C1(C)CCCCC1
InChIInChI=1S/C13H17BrOS/c1-9-10(8-11(14)16-9)12(15)13(2)6-4-3-5-7-13/h8H,3-7H2,1-2H3
InChIKeyMRQPEWPEWFHWGB-UHFFFAOYSA-N
XLogP4.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylthiophen-3-yl)-(1-methylcyclohexyl)methanone?
The IUPAC name of (5-bromo-2-methylthiophen-3-yl)-(1-methylcyclohexyl)methanone (CID 106826637) is (5-bromo-2-methylthiophen-3-yl)-(1-methylcyclohexyl)methanone.
What is the SMILES notation for (5-bromo-2-methylthiophen-3-yl)-(1-methylcyclohexyl)methanone?
The canonical SMILES for (5-bromo-2-methylthiophen-3-yl)-(1-methylcyclohexyl)methanone is Cc1sc(Br)cc1C(=O)C1(C)CCCCC1.
What is the InChIKey of (5-bromo-2-methylthiophen-3-yl)-(1-methylcyclohexyl)methanone?
The InChIKey is MRQPEWPEWFHWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c1-9-10(8-11(14)16-9)12(15)13(2)6-4-3-5-7-13/h8H,3-7H2,1-2H3.
What are the key properties of (5-bromo-2-methylthiophen-3-yl)-(1-methylcyclohexyl)methanone?
(5-bromo-2-methylthiophen-3-yl)-(1-methylcyclohexyl)methanone has a molecular weight of 301.25 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylthiophen-3-yl)-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 106826637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).