(3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile

C11H8FNOS — CID 166011878

IUPAC(3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile
SMILESN#CC[C@H](O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C11H8FNOS/c12-8-2-1-7-5-11(9(14)3-4-13)15-10(7)6-8/h1-2,5-6,9,14H,3H2/t9-/m0/s1
InChIKeyJLMAKHKGKYPZBM-VIFPVBQESA-N
MW221.26 g/mol
LogP2.99
Rot. Bonds2

About (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile

(3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile (PubChem CID 166011878) has the molecular formula C11H8FNOS and a molecular weight of 221.26 g/mol. Its IUPAC name is (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name(3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile
PubChem CID166011878
Molecular FormulaC11H8FNOS
Molecular Weight221.26 g/mol
Exact Mass221.03
IUPAC Name(3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile
SMILESN#CC[C@H](O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C11H8FNOS/c12-8-2-1-7-5-11(9(14)3-4-13)15-10(7)6-8/h1-2,5-6,9,14H,3H2/t9-/m0/s1
InChIKeyJLMAKHKGKYPZBM-VIFPVBQESA-N
XLogP2.99
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-fluoro-1-benzothiophen-2-yl)-2-methoxyethanol
CID 115819038
2-(2,4-difluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol
CID 81105961
1-(6-fluoro-1-benzothiophen-2-yl)octan-1-ol
CID 115783093
(3S)-3-(6-fluoro-1-benzothiophen-2-yl)-N',3-dihydroxypropanimidamide
CID 167565890
1-(6-fluoro-1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-ol
CID 115780125
1-(6-fluoro-1-benzothiophen-2-yl)propan-1-amine
CID 114979546
2-(6-fluoro-1-benzothiophen-2-yl)propan-1-ol
CID 117122437
2-(2,4-dichlorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol
CID 115785055
1-(6-fluoro-1-benzothiophen-2-yl)-2-(1H-imidazol-2-yl)ethanol
CID 81104324
2-(2,3-dichlorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol
CID 107312501
1-(6-fluoro-1-benzothiophen-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
CID 115812042
1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol
CID 115780349

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile?
The IUPAC name of (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile (CID 166011878) is (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile.
What is the SMILES notation for (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile?
The canonical SMILES for (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile is N#CC[C@H](O)c1cc2ccc(F)cc2s1.
What is the InChIKey of (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile?
The InChIKey is JLMAKHKGKYPZBM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H8FNOS/c12-8-2-1-7-5-11(9(14)3-4-13)15-10(7)6-8/h1-2,5-6,9,14H,3H2/t9-/m0/s1.
What are the key properties of (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile?
(3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile has a molecular weight of 221.26 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile is sourced from PubChem (CID 166011878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).