[(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone

C8H7NOS — CID 134873672

IUPAC[(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone
SMILESCS/N=C1\C=CC=CC1=C=O
InChIInChI=1S/C8H7NOS/c1-11-9-8-5-3-2-4-7(8)6-10/h2-5H,1H3/b9-8+
InChIKeyPKQABXGDRKDXJS-CMDGGOBGSA-N
MW165.22 g/mol
LogP1.59
Rot. Bonds1

About [(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone

[(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone (PubChem CID 134873672) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is [(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone.

Molecular Properties

Compound Name[(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone
PubChem CID134873672
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name[(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone
SMILESCS/N=C1\C=CC=CC1=C=O
InChIInChI=1S/C8H7NOS/c1-11-9-8-5-3-2-4-7(8)6-10/h2-5H,1H3/b9-8+
InChIKeyPKQABXGDRKDXJS-CMDGGOBGSA-N
XLogP1.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(6E)-6-methylimino-1-cyclohexa-2,4-dienylidene]methanone
CID 24975403
N-methylsulfanyl-6-propylidenecyclohexa-2,4-dien-1-imine
CID 91203748
6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine
CID 123642712
(Z)-6-methylidene-N-methylsulfanyl-4-propylcyclohexa-2,4-dien-1-imine
CID 143699595
6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine
CID 154044073
3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine
CID 154044169
6-ethylidene-4-methyl-N-methylsulfanylcyclohexa-2,4-dien-1-imine
CID 173477965

Frequently Asked Questions

What is the IUPAC name of [(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone?
The IUPAC name of [(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone (CID 134873672) is [(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone.
What is the SMILES notation for [(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone?
The canonical SMILES for [(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone is CS/N=C1\C=CC=CC1=C=O.
What is the InChIKey of [(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone?
The InChIKey is PKQABXGDRKDXJS-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H7NOS/c1-11-9-8-5-3-2-4-7(8)6-10/h2-5H,1H3/b9-8+.
What are the key properties of [(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone?
[(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone has a molecular weight of 165.22 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone is sourced from PubChem (CID 134873672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).