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

C18H18OS — CID 65146896

IUPAC1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol
SMILESCCC(O)(Cc1csc2ccccc12)c1ccccc1
InChIInChI=1S/C18H18OS/c1-2-18(19,15-8-4-3-5-9-15)12-14-13-20-17-11-7-6-10-16(14)17/h3-11,13,19H,2,12H2,1H3
InChIKeyMQKCSXJQKNKEOQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.74
Rot. Bonds4

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

1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol (PubChem CID 65146896) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol
PubChem CID65146896
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Name1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol
SMILESCCC(O)(Cc1csc2ccccc12)c1ccccc1
InChIInChI=1S/C18H18OS/c1-2-18(19,15-8-4-3-5-9-15)12-14-13-20-17-11-7-6-10-16(14)17/h3-11,13,19H,2,12H2,1H3
InChIKeyMQKCSXJQKNKEOQ-UHFFFAOYSA-N
XLogP4.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzothiophen-3-yl)-4-chloro-2-phenylbutan-2-ol
CID 116696301
(2R)-2-amino-1-(1-benzothiophen-3-yl)propan-2-ol
CID 68846114
2-(1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 63738676
1-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)propan-2-ol
CID 65144887
3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 116932204
4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481651
3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene
CID 66048185
2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol
CID 79449938
2-(aminomethyl)-3-(1-benzothiophen-3-yl)-2-methylpropan-1-ol
CID 106506221
3-(1-benzothiophen-3-yl)-2,2-dimethyl-1-phenylpropan-1-amine
CID 91011346
N-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-2-phenylpropanamide
CID 112836983
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol (CID 65146896) is 1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol is CCC(O)(Cc1csc2ccccc12)c1ccccc1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol?
The InChIKey is MQKCSXJQKNKEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS/c1-2-18(19,15-8-4-3-5-9-15)12-14-13-20-17-11-7-6-10-16(14)17/h3-11,13,19H,2,12H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol?
1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol has a molecular weight of 282.41 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol is sourced from PubChem (CID 65146896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).