2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile

C10H11ClN2OS — CID 112540664

IUPAC2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile
SMILESCN=S(=O)(CC#N)Cc1cccc(Cl)c1
InChIInChI=1S/C10H11ClN2OS/c1-13-15(14,6-5-12)8-9-3-2-4-10(11)7-9/h2-4,7H,6,8H2,1H3
InChIKeyOGBGDGNTFKTSGN-UHFFFAOYSA-N
MW242.73 g/mol
LogP2.46
Rot. Bonds3

About 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile

2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile (PubChem CID 112540664) has the molecular formula C10H11ClN2OS and a molecular weight of 242.73 g/mol. Its IUPAC name is 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile.

Molecular Properties

Compound Name2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile
PubChem CID112540664
Molecular FormulaC10H11ClN2OS
Molecular Weight242.73 g/mol
Exact Mass242.03
IUPAC Name2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile
SMILESCN=S(=O)(CC#N)Cc1cccc(Cl)c1
InChIInChI=1S/C10H11ClN2OS/c1-13-15(14,6-5-12)8-9-3-2-4-10(11)7-9/h2-4,7H,6,8H2,1H3
InChIKeyOGBGDGNTFKTSGN-UHFFFAOYSA-N
XLogP2.46
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile
CID 112540671
2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid
CID 112540592
2-[S-[(4-fluorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile
CID 112540646
(3-chlorophenyl)methanesulfonyl chloride
CID 2757802
4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile
CID 47162176
N-chloro-1-(3-chlorophenyl)methanesulfonamide
CID 133063629
2-[(3-chlorophenyl)methylsulfonyl]-N-methylacetamide
CID 47162178
2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid
CID 112540597
N-[4-[[2-(3-chlorophenyl)acetyl]amino]phenyl]-2-cyanoacetamide
CID 108922593
1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride
CID 116647186
3-[(3-chlorophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202387
2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 51086725

Frequently Asked Questions

What is the IUPAC name of 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile?
The IUPAC name of 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile (CID 112540664) is 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile.
What is the SMILES notation for 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile?
The canonical SMILES for 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile is CN=S(=O)(CC#N)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile?
The InChIKey is OGBGDGNTFKTSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2OS/c1-13-15(14,6-5-12)8-9-3-2-4-10(11)7-9/h2-4,7H,6,8H2,1H3.
What are the key properties of 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile?
2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile has a molecular weight of 242.73 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile is sourced from PubChem (CID 112540664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).