1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol

C14H21BrOS — CID 63411417

IUPAC1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol
SMILESCC(C)C1CCC(O)(Cc2sccc2Br)CC1
InChIInChI=1S/C14H21BrOS/c1-10(2)11-3-6-14(16,7-4-11)9-13-12(15)5-8-17-13/h5,8,10-11,16H,3-4,6-7,9H2,1-2H3
InChIKeyXVSYAYXDFMJQBE-UHFFFAOYSA-N
MW317.29 g/mol
LogP4.63
Rot. Bonds3

About 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol

1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol (PubChem CID 63411417) has the molecular formula C14H21BrOS and a molecular weight of 317.29 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol
PubChem CID63411417
Molecular FormulaC14H21BrOS
Molecular Weight317.29 g/mol
Exact Mass316.05
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol
SMILESCC(C)C1CCC(O)(Cc2sccc2Br)CC1
InChIInChI=1S/C14H21BrOS/c1-10(2)11-3-6-14(16,7-4-11)9-13-12(15)5-8-17-13/h5,8,10-11,16H,3-4,6-7,9H2,1-2H3
InChIKeyXVSYAYXDFMJQBE-UHFFFAOYSA-N
XLogP4.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol (CID 63411417) is 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol is CC(C)C1CCC(O)(Cc2sccc2Br)CC1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol?
The InChIKey is XVSYAYXDFMJQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrOS/c1-10(2)11-3-6-14(16,7-4-11)9-13-12(15)5-8-17-13/h5,8,10-11,16H,3-4,6-7,9H2,1-2H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol?
1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol has a molecular weight of 317.29 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 63411417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).