4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile

C18H15NOS — CID 115481651

IUPAC4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCC(O)(Cc1csc2ccccc12)c1ccc(C#N)cc1
InChIInChI=1S/C18H15NOS/c1-18(20,15-8-6-13(11-19)7-9-15)10-14-12-21-17-5-3-2-4-16(14)17/h2-9,12,20H,10H2,1H3
InChIKeyKERKNTCCNITWDH-UHFFFAOYSA-N
MW293.39 g/mol
LogP4.22
Rot. Bonds3

About 4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile

4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile (PubChem CID 115481651) has the molecular formula C18H15NOS and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile
PubChem CID115481651
Molecular FormulaC18H15NOS
Molecular Weight293.39 g/mol
Exact Mass293.09
IUPAC Name4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCC(O)(Cc1csc2ccccc12)c1ccc(C#N)cc1
InChIInChI=1S/C18H15NOS/c1-18(20,15-8-6-13(11-19)7-9-15)10-14-12-21-17-5-3-2-4-16(14)17/h2-9,12,20H,10H2,1H3
InChIKeyKERKNTCCNITWDH-UHFFFAOYSA-N
XLogP4.22
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)propan-2-ol
CID 65144887
(2R)-2-amino-1-(1-benzothiophen-3-yl)propan-2-ol
CID 68846114
1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol
CID 65146896
4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481706
3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene
CID 66048185
3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide
CID 87927695
3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 116932204
2-(aminomethyl)-3-(1-benzothiophen-3-yl)-2-methylpropan-1-ol
CID 106506221
3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile
CID 89379237
4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 103047735
4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile
CID 112642079
1-(1-benzothiophen-3-yl)-2-piperidin-3-ylpropan-2-ol
CID 65145479

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile?
The IUPAC name of 4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile (CID 115481651) is 4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile?
The canonical SMILES for 4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile is CC(O)(Cc1csc2ccccc12)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile?
The InChIKey is KERKNTCCNITWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NOS/c1-18(20,15-8-6-13(11-19)7-9-15)10-14-12-21-17-5-3-2-4-16(14)17/h2-9,12,20H,10H2,1H3.
What are the key properties of 4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile?
4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile has a molecular weight of 293.39 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile is sourced from PubChem (CID 115481651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).