2-phenylsulfanylpropanenitrile

C9H9NS — CID 10986577

IUPAC2-phenylsulfanylpropanenitrile
SMILESCC(C#N)Sc1ccccc1
InChIInChI=1S/C9H9NS/c1-8(7-10)11-9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKeyMVJIVFUDWSGSTG-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.69
Rot. Bonds2

About 2-phenylsulfanylpropanenitrile

2-phenylsulfanylpropanenitrile (PubChem CID 10986577) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 2-phenylsulfanylpropanenitrile.

Molecular Properties

Compound Name2-phenylsulfanylpropanenitrile
PubChem CID10986577
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name2-phenylsulfanylpropanenitrile
SMILESCC(C#N)Sc1ccccc1
InChIInChI=1S/C9H9NS/c1-8(7-10)11-9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKeyMVJIVFUDWSGSTG-UHFFFAOYSA-N
XLogP2.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile
CID 66349490
1-cyanoethyl benzenecarbodithioate
CID 59751186
2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile
CID 13088727
acetonitrile;phenylsulfanylbenzene
CID 175483964
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
2-pyridazin-3-ylsulfanylpropanenitrile
CID 131132239
3-fluoro-3-phenylsulfanylpropanenitrile
CID 14764831
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile
CID 7427802
pent-3-en-2-ylsulfanylbenzene
CID 71350028
4-(1-phenylsulfanylethylsulfanyl)aniline
CID 89252445
4-(2-phenylsulfanylpropylamino)benzonitrile
CID 133324626

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylpropanenitrile?
The IUPAC name of 2-phenylsulfanylpropanenitrile (CID 10986577) is 2-phenylsulfanylpropanenitrile.
What is the SMILES notation for 2-phenylsulfanylpropanenitrile?
The canonical SMILES for 2-phenylsulfanylpropanenitrile is CC(C#N)Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanylpropanenitrile?
The InChIKey is MVJIVFUDWSGSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-8(7-10)11-9-5-3-2-4-6-9/h2-6,8H,1H3.
What are the key properties of 2-phenylsulfanylpropanenitrile?
2-phenylsulfanylpropanenitrile has a molecular weight of 163.24 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylpropanenitrile is sourced from PubChem (CID 10986577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).