1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol

C13H16OS — CID 114976256

IUPAC1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol
SMILESCC(C)CC(O)c1cc2ccccc2s1
InChIInChI=1S/C13H16OS/c1-9(2)7-11(14)13-8-10-5-3-4-6-12(10)15-13/h3-6,8-9,11,14H,7H2,1-2H3
InChIKeyFBUXUONNGASLRT-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.98
Rot. Bonds3

About 1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol

1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol (PubChem CID 114976256) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol
PubChem CID114976256
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol
SMILESCC(C)CC(O)c1cc2ccccc2s1
InChIInChI=1S/C13H16OS/c1-9(2)7-11(14)13-8-10-5-3-4-6-12(10)15-13/h3-6,8-9,11,14H,7H2,1-2H3
InChIKeyFBUXUONNGASLRT-UHFFFAOYSA-N
XLogP3.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(1-benzothiophen-2-yl)propan-1-ol
CID 171099380
1-(1-benzothiophen-2-yl)-3-methylbutan-1-amine
CID 115782410
1-(1-benzothiophen-2-yl)-2-bromoethanol
CID 130171136
3-(1-benzothiophen-2-yl)butan-2-ol
CID 67935656
1-(1-benzothiophen-2-yl)nonan-1-ol
CID 115784008
1-(1-benzothiophen-2-yl)-2-(4-ethylphenyl)ethanol
CID 114980831
1-(1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-ol
CID 86678604
(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid
CID 102424617
ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate
CID 42631132
1-benzothiophen-2-yl-[4-(2-methylpropyl)phenyl]methanol
CID 63427924
1-(1-benzothiophen-2-yl)ethanamine
CID 3904659
2-(3-methylbutan-2-yl)-1-benzothiophene
CID 147738757

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol?
The IUPAC name of 1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol (CID 114976256) is 1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol is CC(C)CC(O)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol?
The InChIKey is FBUXUONNGASLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-9(2)7-11(14)13-8-10-5-3-4-6-12(10)15-13/h3-6,8-9,11,14H,7H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol?
1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol has a molecular weight of 220.34 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol is sourced from PubChem (CID 114976256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).