(Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile

C11H12N2O2S2 — CID 10967511

IUPAC(Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile
SMILESCS/C(Nc1ccccc1)=C(/C#N)S(C)(=O)=O
InChIInChI=1S/C11H12N2O2S2/c1-16-11(10(8-12)17(2,14)15)13-9-6-4-3-5-7-9/h3-7,13H,1-2H3/b11-10-
InChIKeyIQOXIKCYUUALIN-KHPPLWFESA-N
MW268.36 g/mol
LogP2.20
Rot. Bonds4

About (Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile

(Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile (PubChem CID 10967511) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile
PubChem CID10967511
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name(Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile
SMILESCS/C(Nc1ccccc1)=C(/C#N)S(C)(=O)=O
InChIInChI=1S/C11H12N2O2S2/c1-16-11(10(8-12)17(2,14)15)13-9-6-4-3-5-7-9/h3-7,13H,1-2H3/b11-10-
InChIKeyIQOXIKCYUUALIN-KHPPLWFESA-N
XLogP2.20
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of (Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile (CID 10967511) is (Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile is CS/C(Nc1ccccc1)=C(/C#N)S(C)(=O)=O.
What is the InChIKey of (Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile?
The InChIKey is IQOXIKCYUUALIN-KHPPLWFESA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-16-11(10(8-12)17(2,14)15)13-9-6-4-3-5-7-9/h3-7,13H,1-2H3/b11-10-.
What are the key properties of (Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile?
(Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile has a molecular weight of 268.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 10967511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).