[[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate

C14H12N2O3S3 — CID 54415519

IUPAC[[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
SMILESCSc1ccc(C(C#N)=C2C=CC(=NOS(C)(=O)=O)S2)cc1
InChIInChI=1S/C14H12N2O3S3/c1-20-11-5-3-10(4-6-11)12(9-15)13-7-8-14(21-13)16-19-22(2,17)18/h3-8H,1-2H3
InChIKeyVXCZWQFRYPQGOV-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.24
Rot. Bonds4

About [[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate

[[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate (PubChem CID 54415519) has the molecular formula C14H12N2O3S3 and a molecular weight of 352.46 g/mol. Its IUPAC name is [[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
PubChem CID54415519
Molecular FormulaC14H12N2O3S3
Molecular Weight352.46 g/mol
Exact Mass352.00
IUPAC Name[[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
SMILESCSc1ccc(C(C#N)=C2C=CC(=NOS(C)(=O)=O)S2)cc1
InChIInChI=1S/C14H12N2O3S3/c1-20-11-5-3-10(4-6-11)12(9-15)13-7-8-14(21-13)16-19-22(2,17)18/h3-8H,1-2H3
InChIKeyVXCZWQFRYPQGOV-UHFFFAOYSA-N
XLogP3.24
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 88579043
[4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate
CID 118594940
[[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 19594070
(2Z)-2-(5-methoxyiminothiophen-2-ylidene)-2-(3-methoxyphenyl)acetonitrile
CID 160536439
[4-[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 160575874
[4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 87399461
[(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate
CID 22608960
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 59115147
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 122599444
[(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 121406099
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
CID 15404364
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701

Frequently Asked Questions

What is the IUPAC name of [[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The IUPAC name of [[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate (CID 54415519) is [[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate.
What is the SMILES notation for [[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The canonical SMILES for [[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate is CSc1ccc(C(C#N)=C2C=CC(=NOS(C)(=O)=O)S2)cc1.
What is the InChIKey of [[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The InChIKey is VXCZWQFRYPQGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S3/c1-20-11-5-3-10(4-6-11)12(9-15)13-7-8-14(21-13)16-19-22(2,17)18/h3-8H,1-2H3.
What are the key properties of [[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
[[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate has a molecular weight of 352.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate is sourced from PubChem (CID 54415519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).