2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile

C9H9ClN2OS — CID 112540671

IUPAC2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile
SMILES[H]N=S(=O)(CC#N)Cc1cccc(Cl)c1
InChIInChI=1S/C9H9ClN2OS/c10-9-3-1-2-8(6-9)7-14(12,13)5-4-11/h1-3,6,12H,5,7H2
InChIKeyMQFWQZSGNDZQOC-UHFFFAOYSA-N
MW228.70 g/mol
LogP2.41
Rot. Bonds3

About 2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile

2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile (PubChem CID 112540671) has the molecular formula C9H9ClN2OS and a molecular weight of 228.70 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile
PubChem CID112540671
Molecular FormulaC9H9ClN2OS
Molecular Weight228.70 g/mol
Exact Mass228.01
IUPAC Name2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile
SMILES[H]N=S(=O)(CC#N)Cc1cccc(Cl)c1
InChIInChI=1S/C9H9ClN2OS/c10-9-3-1-2-8(6-9)7-14(12,13)5-4-11/h1-3,6,12H,5,7H2
InChIKeyMQFWQZSGNDZQOC-UHFFFAOYSA-N
XLogP2.41
TPSA64.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzylsulfonimidoyl)acetonitrile
CID 112540626
2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile
CID 112540664
(3-chlorophenyl)methanesulfonyl chloride
CID 2757802
4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile
CID 47162176
N-chloro-1-(3-chlorophenyl)methanesulfonamide
CID 133063629
N-[4-[[2-(3-chlorophenyl)acetyl]amino]phenyl]-2-cyanoacetamide
CID 108922593
lithium (3-chlorophenyl)methylazanide
CID 142040890
2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 51086725
3-[(3-chlorophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202387
2-[(3-chlorophenyl)methyl-methylamino]acetonitrile
CID 60699809
2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid
CID 112540592
3-chloro-4-[(3-chlorophenyl)methylsulfonyl]aniline
CID 81182717

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile (CID 112540671) is 2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile is [H]N=S(=O)(CC#N)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile?
The InChIKey is MQFWQZSGNDZQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2OS/c10-9-3-1-2-8(6-9)7-14(12,13)5-4-11/h1-3,6,12H,5,7H2.
What are the key properties of 2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile?
2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile has a molecular weight of 228.70 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile is sourced from PubChem (CID 112540671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).