(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanenitrile

C11H9NOS — CID 162417468

IUPAC(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanenitrile
SMILESN#CC[C@@H](O)c1cc2ccccc2s1
InChIInChI=1S/C11H9NOS/c12-6-5-9(13)11-7-8-3-1-2-4-10(8)14-11/h1-4,7,9,13H,5H2/t9-/m1/s1
InChIKeyBQJKTEAZMMVDIS-SECBINFHSA-N
MW203.27 g/mol
LogP2.85
Rot. Bonds2

About (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanenitrile

(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanenitrile (PubChem CID 162417468) has the molecular formula C11H9NOS and a molecular weight of 203.27 g/mol. Its IUPAC name is (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanenitrile
PubChem CID162417468
Molecular FormulaC11H9NOS
Molecular Weight203.27 g/mol
Exact Mass203.04
IUPAC Name(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanenitrile
SMILESN#CC[C@@H](O)c1cc2ccccc2s1
InChIInChI=1S/C11H9NOS/c12-6-5-9(13)11-7-8-3-1-2-4-10(8)14-11/h1-4,7,9,13H,5H2/t9-/m1/s1
InChIKeyBQJKTEAZMMVDIS-SECBINFHSA-N
XLogP2.85
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanenitrile?
The IUPAC name of (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanenitrile (CID 162417468) is (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanenitrile.
What is the SMILES notation for (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanenitrile?
The canonical SMILES for (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanenitrile is N#CC[C@@H](O)c1cc2ccccc2s1.
What is the InChIKey of (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanenitrile?
The InChIKey is BQJKTEAZMMVDIS-SECBINFHSA-N. The full InChI is InChI=1S/C11H9NOS/c12-6-5-9(13)11-7-8-3-1-2-4-10(8)14-11/h1-4,7,9,13H,5H2/t9-/m1/s1.
What are the key properties of (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanenitrile?
(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanenitrile has a molecular weight of 203.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanenitrile is sourced from PubChem (CID 162417468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).