4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-imine

C9H11NS — CID 102220623

IUPAC4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-imine
SMILES[H]N=C1C=CC(=CCSC)C=C1
InChIInChI=1S/C9H11NS/c1-11-7-6-8-2-4-9(10)5-3-8/h2-6,10H,7H2,1H3/b8-6-,10-9+
InChIKeyVSDRCSHYDKTJAU-JWJWWGMXSA-N
MW165.26 g/mol
LogP2.42
Rot. Bonds2

About 4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-imine

4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-imine (PubChem CID 102220623) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-imine.

Molecular Properties

Compound Name4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-imine
PubChem CID102220623
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-imine
SMILES[H]N=C1C=CC(=CCSC)C=C1
InChIInChI=1S/C9H11NS/c1-11-7-6-8-2-4-9(10)5-3-8/h2-6,10H,7H2,1H3/b8-6-,10-9+
InChIKeyVSDRCSHYDKTJAU-JWJWWGMXSA-N
XLogP2.42
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2-Methylsulfanylcyclohepta-2,4,6-trien-1-ylidene)azanium iodide
CID 85565680
2-(e)-Imino methyl benzenethiol
CID 129868189
2H-1-benzothiophen-6-imine
CID 134890155
(4-Thiopyran-2-ylidenecyclohexa-2,5-dien-1-ylidene)azanium
CID 20502085
2-Methylsulfanylcyclohexa-2,4-dien-1-imine
CID 22002509
4-Methylsulfanylcyclohexa-2,4-dien-1-imine
CID 22002512
3-Methylsulfanylcyclohexa-2,4-dien-1-imine
CID 22002542
(2E)-2-[(Z)-4-methylpent-2-enylidene]thiophen-3-imine
CID 88270554
(3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine
CID 88578737
(6Z)-6-(methylsulfanylmethylidene)cyclohexa-2,4-dien-1-imine
CID 89282869
(3E)-3-ethylsulfanylhexa-3,5-dien-2-imine
CID 91374063
4-Propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine
CID 129215720

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-imine?
The IUPAC name of 4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-imine (CID 102220623) is 4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-imine.
What is the SMILES notation for 4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-imine?
The canonical SMILES for 4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-imine is [H]N=C1C=CC(=CCSC)C=C1.
What is the InChIKey of 4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-imine?
The InChIKey is VSDRCSHYDKTJAU-JWJWWGMXSA-N. The full InChI is InChI=1S/C9H11NS/c1-11-7-6-8-2-4-9(10)5-3-8/h2-6,10H,7H2,1H3/b8-6-,10-9+.
What are the key properties of 4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-imine?
4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-imine has a molecular weight of 165.26 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-imine is sourced from PubChem (CID 102220623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).