(7-bromo-1-benzothiophen-3-yl)-(1-methylcyclohexyl)methanol

C16H19BrOS — CID 106828373

IUPAC(7-bromo-1-benzothiophen-3-yl)-(1-methylcyclohexyl)methanol
SMILESCC1(C(O)c2csc3c(Br)cccc23)CCCCC1
InChIInChI=1S/C16H19BrOS/c1-16(8-3-2-4-9-16)15(18)12-10-19-14-11(12)6-5-7-13(14)17/h5-7,10,15,18H,2-4,8-9H2,1H3
InChIKeyZHINNSQMHXFUJN-UHFFFAOYSA-N
MW339.30 g/mol
LogP5.67
Rot. Bonds2

About (7-bromo-1-benzothiophen-3-yl)-(1-methylcyclohexyl)methanol

(7-bromo-1-benzothiophen-3-yl)-(1-methylcyclohexyl)methanol (PubChem CID 106828373) has the molecular formula C16H19BrOS and a molecular weight of 339.30 g/mol. Its IUPAC name is (7-bromo-1-benzothiophen-3-yl)-(1-methylcyclohexyl)methanol.

Molecular Properties

Compound Name(7-bromo-1-benzothiophen-3-yl)-(1-methylcyclohexyl)methanol
PubChem CID106828373
Molecular FormulaC16H19BrOS
Molecular Weight339.30 g/mol
Exact Mass338.03
IUPAC Name(7-bromo-1-benzothiophen-3-yl)-(1-methylcyclohexyl)methanol
SMILESCC1(C(O)c2csc3c(Br)cccc23)CCCCC1
InChIInChI=1S/C16H19BrOS/c1-16(8-3-2-4-9-16)15(18)12-10-19-14-11(12)6-5-7-13(14)17/h5-7,10,15,18H,2-4,8-9H2,1H3
InChIKeyZHINNSQMHXFUJN-UHFFFAOYSA-N
XLogP5.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.30
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(7-bromo-1-benzothiophen-3-yl)-(1-methylcyclopentyl)methanamine
CID 81142140
(3-bromo-2-fluorophenyl)-(1-methylcyclohexyl)methanol
CID 106831073
(7-bromo-1-benzothiophen-3-yl)-cyclopentylmethanol
CID 81153438
N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine
CID 81142071
7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817
1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol
CID 81153135
(7-bromo-1-benzothiophen-3-yl)-(2-methoxyphenyl)methanol
CID 81153527
(7-bromo-1-benzothiophen-3-yl)-(3-methylphenyl)methanol
CID 81153234
(7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol
CID 81153133
7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene
CID 81147613
(7-bromo-1-benzothiophen-3-yl)-(3-chloro-2-methylphenyl)methanol
CID 107098916
(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-3-yl)methanol
CID 81153940

Frequently Asked Questions

What is the IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(1-methylcyclohexyl)methanol?
The IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(1-methylcyclohexyl)methanol (CID 106828373) is (7-bromo-1-benzothiophen-3-yl)-(1-methylcyclohexyl)methanol.
What is the SMILES notation for (7-bromo-1-benzothiophen-3-yl)-(1-methylcyclohexyl)methanol?
The canonical SMILES for (7-bromo-1-benzothiophen-3-yl)-(1-methylcyclohexyl)methanol is CC1(C(O)c2csc3c(Br)cccc23)CCCCC1.
What is the InChIKey of (7-bromo-1-benzothiophen-3-yl)-(1-methylcyclohexyl)methanol?
The InChIKey is ZHINNSQMHXFUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrOS/c1-16(8-3-2-4-9-16)15(18)12-10-19-14-11(12)6-5-7-13(14)17/h5-7,10,15,18H,2-4,8-9H2,1H3.
What are the key properties of (7-bromo-1-benzothiophen-3-yl)-(1-methylcyclohexyl)methanol?
(7-bromo-1-benzothiophen-3-yl)-(1-methylcyclohexyl)methanol has a molecular weight of 339.30 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1-benzothiophen-3-yl)-(1-methylcyclohexyl)methanol is sourced from PubChem (CID 106828373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).