(E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial

C10H8OS3 — CID 140524542

IUPAC(E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial
SMILESCOC1=CC=C(/C=C/C=S)C(=S)C1=S
InChIInChI=1S/C10H8OS3/c1-11-8-5-4-7(3-2-6-12)9(13)10(8)14/h2-6H,1H3/b3-2+
InChIKeyZOKBTKXPHZSDLZ-NSCUHMNNSA-N
MW240.37 g/mol
LogP2.75
Rot. Bonds3

About (E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial

(E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial (PubChem CID 140524542) has the molecular formula C10H8OS3 and a molecular weight of 240.37 g/mol. Its IUPAC name is (E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial.

Molecular Properties

Compound Name(E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial
PubChem CID140524542
Molecular FormulaC10H8OS3
Molecular Weight240.37 g/mol
Exact Mass239.97
IUPAC Name(E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial
SMILESCOC1=CC=C(/C=C/C=S)C(=S)C1=S
InChIInChI=1S/C10H8OS3/c1-11-8-5-4-7(3-2-6-12)9(13)10(8)14/h2-6H,1H3/b3-2+
InChIKeyZOKBTKXPHZSDLZ-NSCUHMNNSA-N
XLogP2.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial?
The IUPAC name of (E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial (CID 140524542) is (E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial.
What is the SMILES notation for (E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial?
The canonical SMILES for (E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial is COC1=CC=C(/C=C/C=S)C(=S)C1=S.
What is the InChIKey of (E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial?
The InChIKey is ZOKBTKXPHZSDLZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8OS3/c1-11-8-5-4-7(3-2-6-12)9(13)10(8)14/h2-6H,1H3/b3-2+.
What are the key properties of (E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial?
(E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial has a molecular weight of 240.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial is sourced from PubChem (CID 140524542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).