4-[2-(dimethyl-λ4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile

C18H17NO3S2 — CID 162399458

IUPAC4-[2-(dimethyl-λ4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile
SMILESCc1ccc(S(=O)(=O)C(C(=O)c2ccc(C#N)cc2)=S(C)C)cc1
InChIInChI=1S/C18H17NO3S2/c1-13-4-10-16(11-5-13)24(21,22)18(23(2)3)17(20)15-8-6-14(12-19)7-9-15/h4-11H,1-3H3
InChIKeyMPEOXRPWYLZTKS-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.18
Rot. Bonds3

About 4-[2-(dimethyl-λ4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile

4-[2-(dimethyl-λ4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile (PubChem CID 162399458) has the molecular formula C18H17NO3S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[2-(dimethyl-λ4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(dimethyl-λ4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile
PubChem CID162399458
Molecular FormulaC18H17NO3S2
Molecular Weight359.47 g/mol
Exact Mass359.06
IUPAC Name4-[2-(dimethyl-λ4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile
SMILESCc1ccc(S(=O)(=O)C(C(=O)c2ccc(C#N)cc2)=S(C)C)cc1
InChIInChI=1S/C18H17NO3S2/c1-13-4-10-16(11-5-13)24(21,22)18(23(2)3)17(20)15-8-6-14(12-19)7-9-15/h4-11H,1-3H3
InChIKeyMPEOXRPWYLZTKS-UHFFFAOYSA-N
XLogP3.18
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethyl-λ4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile?
The IUPAC name of 4-[2-(dimethyl-λ4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile (CID 162399458) is 4-[2-(dimethyl-λ4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile.
What is the SMILES notation for 4-[2-(dimethyl-λ4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile?
The canonical SMILES for 4-[2-(dimethyl-λ4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile is Cc1ccc(S(=O)(=O)C(C(=O)c2ccc(C#N)cc2)=S(C)C)cc1.
What is the InChIKey of 4-[2-(dimethyl-λ4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile?
The InChIKey is MPEOXRPWYLZTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S2/c1-13-4-10-16(11-5-13)24(21,22)18(23(2)3)17(20)15-8-6-14(12-19)7-9-15/h4-11H,1-3H3.
What are the key properties of 4-[2-(dimethyl-λ4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile?
4-[2-(dimethyl-λ4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile has a molecular weight of 359.47 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethyl-λ4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile is sourced from PubChem (CID 162399458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).