2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile

C7H8N2S — CID 10397008

IUPAC2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile
SMILESCSC(C#N)c1ccc[nH]1
InChIInChI=1S/C7H8N2S/c1-10-7(5-8)6-3-2-4-9-6/h2-4,7,9H,1H3
InChIKeyKLVGTMBQXDQHGL-UHFFFAOYSA-N
MW152.22 g/mol
LogP1.94
Rot. Bonds2

About 2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile

2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile (PubChem CID 10397008) has the molecular formula C7H8N2S and a molecular weight of 152.22 g/mol. Its IUPAC name is 2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile
PubChem CID10397008
Molecular FormulaC7H8N2S
Molecular Weight152.22 g/mol
Exact Mass152.04
IUPAC Name2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile
SMILESCSC(C#N)c1ccc[nH]1
InChIInChI=1S/C7H8N2S/c1-10-7(5-8)6-3-2-4-9-6/h2-4,7,9H,1H3
InChIKeyKLVGTMBQXDQHGL-UHFFFAOYSA-N
XLogP1.94
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(ethylamino)-2-(1H-pyrrol-2-yl)acetonitrile
CID 84816713
3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile
CID 116960694
2-(3-methylbutylamino)-2-(1H-pyrrol-2-yl)acetonitrile
CID 84817813
2-(1-iodoethyl)-1H-pyrrole
CID 152827752
3-(dimethylamino)-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile
CID 116910428
2-[methyl(1H-pyrrol-2-yl)amino]propanenitrile
CID 115130011
2-(cyclopentylamino)-2-(1H-pyrrol-2-yl)acetonitrile
CID 84816919
4-(dimethylamino)-4-(1H-pyrrol-2-yl)butanenitrile
CID 116910082
4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile
CID 11384824
3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile
CID 11243615
2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid
CID 84816486
2-pyrazin-2-yl-2-(1H-pyrrol-2-yl)acetonitrile
CID 116833358

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile?
The IUPAC name of 2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile (CID 10397008) is 2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile.
What is the SMILES notation for 2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile?
The canonical SMILES for 2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile is CSC(C#N)c1ccc[nH]1.
What is the InChIKey of 2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile?
The InChIKey is KLVGTMBQXDQHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S/c1-10-7(5-8)6-3-2-4-9-6/h2-4,7,9H,1H3.
What are the key properties of 2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile?
2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile has a molecular weight of 152.22 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile is sourced from PubChem (CID 10397008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).