6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine

C9H11NS — CID 178170442

IUPAC6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=C(CSC)C=CC1=C
InChIInChI=1S/C9H11NS/c1-7-3-4-8(6-11-2)5-9(7)10/h3-5,10H,1,6H2,2H3/b10-9+
InChIKeyKUFQBEQXYOOIFD-MDZDMXLPSA-N
MW165.26 g/mol
LogP2.42
Rot. Bonds2

About 6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine

6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine (PubChem CID 178170442) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine
PubChem CID178170442
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=C(CSC)C=CC1=C
InChIInChI=1S/C9H11NS/c1-7-3-4-8(6-11-2)5-9(7)10/h3-5,10H,1,6H2,2H3/b10-9+
InChIKeyKUFQBEQXYOOIFD-MDZDMXLPSA-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-(e)-Imino methyl benzenethiol
CID 129868189
2H-1-benzothiophen-6-imine
CID 134890155
2H-1-benzothiophen-4-imine
CID 135051574
(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
[(2-Methylbenzene-6-id-1-yl)-methylsulfanylmethylidene]azanium;yttrium
CID 60030565
(3Z)-3-ethylidenethian-4-imine
CID 68033500
(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

Frequently Asked Questions

What is the IUPAC name of 6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine?
The IUPAC name of 6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine (CID 178170442) is 6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine?
The canonical SMILES for 6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine is [H]/N=C1\C=C(CSC)C=CC1=C.
What is the InChIKey of 6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine?
The InChIKey is KUFQBEQXYOOIFD-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H11NS/c1-7-3-4-8(6-11-2)5-9(7)10/h3-5,10H,1,6H2,2H3/b10-9+.
What are the key properties of 6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine?
6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-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 6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 178170442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).