[4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-ylidene]azanium

C9H12NS+ — CID 102220622

IUPAC[4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCSCC=C1C=CC(=[NH2+])C=C1
InChIInChI=1S/C9H11NS/c1-11-7-6-8-2-4-9(10)5-3-8/h2-6,10H,7H2,1H3/p+1/b8-6-,10-9?
InChIKeyVSDRCSHYDKTJAU-DVVHKNHLSA-O
MW166.27 g/mol
LogP0.60
Rot. Bonds2

About [4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-ylidene]azanium

[4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 102220622) has the molecular formula C9H12NS+ and a molecular weight of 166.27 g/mol. Its IUPAC name is [4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Name[4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID102220622
Molecular FormulaC9H12NS+
Molecular Weight166.27 g/mol
Exact Mass166.07
IUPAC Name[4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCSCC=C1C=CC(=[NH2+])C=C1
InChIInChI=1S/C9H11NS/c1-11-7-6-8-2-4-9(10)5-3-8/h2-6,10H,7H2,1H3/p+1/b8-6-,10-9?
InChIKeyVSDRCSHYDKTJAU-DVVHKNHLSA-O
XLogP0.60
TPSA25.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-ylidene]azanium?
The IUPAC name of [4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-ylidene]azanium (CID 102220622) is [4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for [4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for [4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-ylidene]azanium is CSCC=C1C=CC(=[NH2+])C=C1.
What is the InChIKey of [4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is VSDRCSHYDKTJAU-DVVHKNHLSA-O. The full InChI is InChI=1S/C9H11NS/c1-11-7-6-8-2-4-9(10)5-3-8/h2-6,10H,7H2,1H3/p+1/b8-6-,10-9?.
What are the key properties of [4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-ylidene]azanium?
[4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 166.27 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylsulfanylethylidene)cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 102220622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).