(3-methylcyclohexyl) 4-bromothiophene-2-carboxylate;propane

C15H23BrO2S — CID 153338653

IUPAC(3-methylcyclohexyl) 4-bromothiophene-2-carboxylate;propane
SMILESCC1CCCC(OC(=O)c2cc(Br)cs2)C1.CCC
InChIInChI=1S/C12H15BrO2S.C3H8/c1-8-3-2-4-10(5-8)15-12(14)11-6-9(13)7-16-11;1-3-2/h6-8,10H,2-5H2,1H3;3H2,1-2H3
InChIKeyOWXSTLDMJDOCKC-UHFFFAOYSA-N
MW347.32 g/mol
LogP5.66
Rot. Bonds2

About (3-methylcyclohexyl) 4-bromothiophene-2-carboxylate;propane

(3-methylcyclohexyl) 4-bromothiophene-2-carboxylate;propane (PubChem CID 153338653) has the molecular formula C15H23BrO2S and a molecular weight of 347.32 g/mol. Its IUPAC name is (3-methylcyclohexyl) 4-bromothiophene-2-carboxylate;propane.

Molecular Properties

Compound Name(3-methylcyclohexyl) 4-bromothiophene-2-carboxylate;propane
PubChem CID153338653
Molecular FormulaC15H23BrO2S
Molecular Weight347.32 g/mol
Exact Mass346.06
IUPAC Name(3-methylcyclohexyl) 4-bromothiophene-2-carboxylate;propane
SMILESCC1CCCC(OC(=O)c2cc(Br)cs2)C1.CCC
InChIInChI=1S/C12H15BrO2S.C3H8/c1-8-3-2-4-10(5-8)15-12(14)11-6-9(13)7-16-11;1-3-2/h6-8,10H,2-5H2,1H3;3H2,1-2H3
InChIKeyOWXSTLDMJDOCKC-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.32
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 4-bromothiophene-2-carboxylate;propane?
The IUPAC name of (3-methylcyclohexyl) 4-bromothiophene-2-carboxylate;propane (CID 153338653) is (3-methylcyclohexyl) 4-bromothiophene-2-carboxylate;propane.
What is the SMILES notation for (3-methylcyclohexyl) 4-bromothiophene-2-carboxylate;propane?
The canonical SMILES for (3-methylcyclohexyl) 4-bromothiophene-2-carboxylate;propane is CC1CCCC(OC(=O)c2cc(Br)cs2)C1.CCC.
What is the InChIKey of (3-methylcyclohexyl) 4-bromothiophene-2-carboxylate;propane?
The InChIKey is OWXSTLDMJDOCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S.C3H8/c1-8-3-2-4-10(5-8)15-12(14)11-6-9(13)7-16-11;1-3-2/h6-8,10H,2-5H2,1H3;3H2,1-2H3.
What are the key properties of (3-methylcyclohexyl) 4-bromothiophene-2-carboxylate;propane?
(3-methylcyclohexyl) 4-bromothiophene-2-carboxylate;propane has a molecular weight of 347.32 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 4-bromothiophene-2-carboxylate;propane is sourced from PubChem (CID 153338653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).