4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile

C16H12N2O3S — CID 68563399

IUPAC4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H12N2O3S/c17-11-14-4-6-15(7-5-14)12-22(21)9-8-13-2-1-3-16(10-13)18(19)20/h1-10H,12H2/b9-8+
InChIKeyKBJAOHUDGYSHDH-CMDGGOBGSA-N
MW312.35 g/mol
LogP3.39
Rot. Bonds5

About 4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile

4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile (PubChem CID 68563399) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile
PubChem CID68563399
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H12N2O3S/c17-11-14-4-6-15(7-5-14)12-22(21)9-8-13-2-1-3-16(10-13)18(19)20/h1-10H,12H2/b9-8+
InChIKeyKBJAOHUDGYSHDH-CMDGGOBGSA-N
XLogP3.39
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561598
1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561603
1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561557
1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 173093401
4-[(3-nitrophenyl)methylideneamino]benzonitrile
CID 67289282
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 55725992
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile
CID 5382806
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile?
The IUPAC name of 4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile (CID 68563399) is 4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile.
What is the SMILES notation for 4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile?
The canonical SMILES for 4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile is N#Cc1ccc(CS(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile?
The InChIKey is KBJAOHUDGYSHDH-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H12N2O3S/c17-11-14-4-6-15(7-5-14)12-22(21)9-8-13-2-1-3-16(10-13)18(19)20/h1-10H,12H2/b9-8+.
What are the key properties of 4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile?
4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile has a molecular weight of 312.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile is sourced from PubChem (CID 68563399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).