1-(1-benzothiophen-3-yl)-4-chloro-2-phenylbutan-2-ol

C18H17ClOS — CID 116696301

IUPAC1-(1-benzothiophen-3-yl)-4-chloro-2-phenylbutan-2-ol
SMILESOC(CCCl)(Cc1csc2ccccc12)c1ccccc1
InChIInChI=1S/C18H17ClOS/c19-11-10-18(20,15-6-2-1-3-7-15)12-14-13-21-17-9-5-4-8-16(14)17/h1-9,13,20H,10-12H2
InChIKeyDHIQGJRCHSQGCH-UHFFFAOYSA-N
MW316.85 g/mol
LogP4.96
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-4-chloro-2-phenylbutan-2-ol

1-(1-benzothiophen-3-yl)-4-chloro-2-phenylbutan-2-ol (PubChem CID 116696301) has the molecular formula C18H17ClOS and a molecular weight of 316.85 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-4-chloro-2-phenylbutan-2-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-4-chloro-2-phenylbutan-2-ol
PubChem CID116696301
Molecular FormulaC18H17ClOS
Molecular Weight316.85 g/mol
Exact Mass316.07
IUPAC Name1-(1-benzothiophen-3-yl)-4-chloro-2-phenylbutan-2-ol
SMILESOC(CCCl)(Cc1csc2ccccc12)c1ccccc1
InChIInChI=1S/C18H17ClOS/c19-11-10-18(20,15-6-2-1-3-7-15)12-14-13-21-17-9-5-4-8-16(14)17/h1-9,13,20H,10-12H2
InChIKeyDHIQGJRCHSQGCH-UHFFFAOYSA-N
XLogP4.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol
CID 65146896
(2R)-2-amino-1-(1-benzothiophen-3-yl)propan-2-ol
CID 68846114
3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 116932204
1-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)propan-2-ol
CID 65144887
3-(4-chlorobutyl)-1-benzothiophene
CID 64513988
4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481651
3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene
CID 66048185
3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene
CID 115927214
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
1-amino-3-chloro-1-phenylpropan-1-ol
CID 175404294
3-(1-benzothiophen-3-yl)-2,2-dimethyl-1-phenylpropan-1-amine
CID 91011346

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-4-chloro-2-phenylbutan-2-ol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-4-chloro-2-phenylbutan-2-ol (CID 116696301) is 1-(1-benzothiophen-3-yl)-4-chloro-2-phenylbutan-2-ol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-4-chloro-2-phenylbutan-2-ol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-4-chloro-2-phenylbutan-2-ol is OC(CCCl)(Cc1csc2ccccc12)c1ccccc1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-4-chloro-2-phenylbutan-2-ol?
The InChIKey is DHIQGJRCHSQGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClOS/c19-11-10-18(20,15-6-2-1-3-7-15)12-14-13-21-17-9-5-4-8-16(14)17/h1-9,13,20H,10-12H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-4-chloro-2-phenylbutan-2-ol?
1-(1-benzothiophen-3-yl)-4-chloro-2-phenylbutan-2-ol has a molecular weight of 316.85 g/mol, XLogP of 4.96, 5 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)-4-chloro-2-phenylbutan-2-ol is sourced from PubChem (CID 116696301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).