2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile

C17H11N3O2S — CID 3528254

IUPAC2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
SMILESCc1ccc(Sc2ccc(C=C(C#N)C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H11N3O2S/c1-12-2-5-15(6-3-12)23-17-7-4-13(8-14(10-18)11-19)9-16(17)20(21)22/h2-9H,1H3
InChIKeyWGFBKAPQFUKWCT-UHFFFAOYSA-N
MW321.36 g/mol
LogP4.48
Rot. Bonds4

About 2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile

2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile (PubChem CID 3528254) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
PubChem CID3528254
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
SMILESCc1ccc(Sc2ccc(C=C(C#N)C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H11N3O2S/c1-12-2-5-15(6-3-12)23-17-7-4-13(8-14(10-18)11-19)9-16(17)20(21)22/h2-9H,1H3
InChIKeyWGFBKAPQFUKWCT-UHFFFAOYSA-N
XLogP4.48
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 18774429
(E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 6032535
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 39378630
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide
CID 4974641
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4125290
1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 3334638
2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile
CID 7661919
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 5186805
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea
CID 39378537

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile (CID 3528254) is 2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile is Cc1ccc(Sc2ccc(C=C(C#N)C#N)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile?
The InChIKey is WGFBKAPQFUKWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c1-12-2-5-15(6-3-12)23-17-7-4-13(8-14(10-18)11-19)9-16(17)20(21)22/h2-9H,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile?
2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile has a molecular weight of 321.36 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile is sourced from PubChem (CID 3528254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).