(3-bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol

C12H17BrO2S — CID 130360691

IUPAC(3-bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol
SMILESOCC1(C(O)c2sccc2Br)CCCCC1
InChIInChI=1S/C12H17BrO2S/c13-9-4-7-16-10(9)11(15)12(8-14)5-2-1-3-6-12/h4,7,11,14-15H,1-3,5-6,8H2
InChIKeyJPTSBXVGHSDYMC-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.49
Rot. Bonds3

About (3-bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol

(3-bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol (PubChem CID 130360691) has the molecular formula C12H17BrO2S and a molecular weight of 305.24 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol
PubChem CID130360691
Molecular FormulaC12H17BrO2S
Molecular Weight305.24 g/mol
Exact Mass304.01
IUPAC Name(3-bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol
SMILESOCC1(C(O)c2sccc2Br)CCCCC1
InChIInChI=1S/C12H17BrO2S/c13-9-4-7-16-10(9)11(15)12(8-14)5-2-1-3-6-12/h4,7,11,14-15H,1-3,5-6,8H2
InChIKeyJPTSBXVGHSDYMC-UHFFFAOYSA-N
XLogP3.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol?
The IUPAC name of (3-bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol (CID 130360691) is (3-bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol.
What is the SMILES notation for (3-bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol?
The canonical SMILES for (3-bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol is OCC1(C(O)c2sccc2Br)CCCCC1.
What is the InChIKey of (3-bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol?
The InChIKey is JPTSBXVGHSDYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2S/c13-9-4-7-16-10(9)11(15)12(8-14)5-2-1-3-6-12/h4,7,11,14-15H,1-3,5-6,8H2.
What are the key properties of (3-bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol?
(3-bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol has a molecular weight of 305.24 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol is sourced from PubChem (CID 130360691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).