[(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate

C13H9ClN2O3S3 — CID 170234009

IUPAC[(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate
SMILESCS(=O)(=O)O/N=C1\SC=C\C1=C(\C#N)c1ccccc1SCl
InChIInChI=1S/C13H9ClN2O3S3/c1-22(17,18)19-16-13-10(6-7-20-13)11(8-15)9-4-2-3-5-12(9)21-14/h2-7H,1H3/b11-10+,16-13-
InChIKeySCRQSEWCWKBWRZ-JLEYVSIISA-N
MW372.88 g/mol
LogP3.76
Rot. Bonds4

About [(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate

[(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate (PubChem CID 170234009) has the molecular formula C13H9ClN2O3S3 and a molecular weight of 372.88 g/mol. Its IUPAC name is [(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate
PubChem CID170234009
Molecular FormulaC13H9ClN2O3S3
Molecular Weight372.88 g/mol
Exact Mass371.95
IUPAC Name[(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate
SMILESCS(=O)(=O)O/N=C1\SC=C\C1=C(\C#N)c1ccccc1SCl
InChIInChI=1S/C13H9ClN2O3S3/c1-22(17,18)19-16-13-10(6-7-20-13)11(8-15)9-4-2-3-5-12(9)21-14/h2-7H,1H3/b11-10+,16-13-
InChIKeySCRQSEWCWKBWRZ-JLEYVSIISA-N
XLogP3.76
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'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

[[(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
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
CID 122595637
[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate
CID 121406108
[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate
CID 142744543
(2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile
CID 144815491
[(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 22184215
[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 134482960
[[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 19594033
[[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 88579043
[(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
CID 129143918
(2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile
CID 88887795

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate?
The IUPAC name of [(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate (CID 170234009) is [(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate.
What is the SMILES notation for [(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate?
The canonical SMILES for [(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate is CS(=O)(=O)O/N=C1\SC=C\C1=C(\C#N)c1ccccc1SCl.
What is the InChIKey of [(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate?
The InChIKey is SCRQSEWCWKBWRZ-JLEYVSIISA-N. The full InChI is InChI=1S/C13H9ClN2O3S3/c1-22(17,18)19-16-13-10(6-7-20-13)11(8-15)9-4-2-3-5-12(9)21-14/h2-7H,1H3/b11-10+,16-13-.
What are the key properties of [(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate?
[(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate has a molecular weight of 372.88 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate is sourced from PubChem (CID 170234009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).