2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile

C10H12N2O2S2 — CID 63238056

IUPAC2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile
SMILESCS(=O)(=O)c1ccc(SCC(N)C#N)cc1
InChIInChI=1S/C10H12N2O2S2/c1-16(13,14)10-4-2-9(3-5-10)15-7-8(12)6-11/h2-5,8H,7,12H2,1H3
InChIKeyKWIJTINUPACEBB-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.03
Rot. Bonds4

About 2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile

2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile (PubChem CID 63238056) has the molecular formula C10H12N2O2S2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile
PubChem CID63238056
Molecular FormulaC10H12N2O2S2
Molecular Weight256.35 g/mol
Exact Mass256.03
IUPAC Name2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile
SMILESCS(=O)(=O)c1ccc(SCC(N)C#N)cc1
InChIInChI=1S/C10H12N2O2S2/c1-16(13,14)10-4-2-9(3-5-10)15-7-8(12)6-11/h2-5,8H,7,12H2,1H3
InChIKeyKWIJTINUPACEBB-UHFFFAOYSA-N
XLogP1.03
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine
CID 64625979
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine
CID 64628350
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378
N-methyl-1-(4-methylsulfonylphenyl)sulfanylpropan-2-amine
CID 64626576
methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 81091513
2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile
CID 63238013
(1R)-1-[4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
CID 78939076
2-(4-chlorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol
CID 110885157
3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
CID 64929920
3-bromo-2-(4-methylsulfonylphenyl)propanenitrile
CID 63216422
ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 63238103
2-[2-(4-methylsulfonylphenyl)sulfanylethoxy]ethanol
CID 63237785

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile?
The IUPAC name of 2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile (CID 63238056) is 2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile.
What is the SMILES notation for 2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile?
The canonical SMILES for 2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile is CS(=O)(=O)c1ccc(SCC(N)C#N)cc1.
What is the InChIKey of 2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile?
The InChIKey is KWIJTINUPACEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S2/c1-16(13,14)10-4-2-9(3-5-10)15-7-8(12)6-11/h2-5,8H,7,12H2,1H3.
What are the key properties of 2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile?
2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile has a molecular weight of 256.35 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile is sourced from PubChem (CID 63238056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).