(2Z)-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]-3-sulfanylpropanal

C12H12OS — CID 89360339

IUPAC(2Z)-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]-3-sulfanylpropanal
SMILESC=C/C=c1/cccc/c1=C(\C=O)CS
InChIInChI=1S/C12H12OS/c1-2-5-10-6-3-4-7-12(10)11(8-13)9-14/h2-8,14H,1,9H2/b10-5-,12-11-
InChIKeyLOFDBFBBJDHYPG-UZQSCXJDSA-N
MW204.29 g/mol
LogP0.93
Rot. Bonds3

About (2Z)-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]-3-sulfanylpropanal

(2Z)-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]-3-sulfanylpropanal (PubChem CID 89360339) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is (2Z)-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]-3-sulfanylpropanal.

Molecular Properties

Compound Name(2Z)-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]-3-sulfanylpropanal
PubChem CID89360339
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name(2Z)-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]-3-sulfanylpropanal
SMILESC=C/C=c1/cccc/c1=C(\C=O)CS
InChIInChI=1S/C12H12OS/c1-2-5-10-6-3-4-7-12(10)11(8-13)9-14/h2-8,14H,1,9H2/b10-5-,12-11-
InChIKeyLOFDBFBBJDHYPG-UZQSCXJDSA-N
XLogP0.93
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]-3-sulfanylpropanal?
The IUPAC name of (2Z)-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]-3-sulfanylpropanal (CID 89360339) is (2Z)-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]-3-sulfanylpropanal.
What is the SMILES notation for (2Z)-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]-3-sulfanylpropanal?
The canonical SMILES for (2Z)-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]-3-sulfanylpropanal is C=C/C=c1/cccc/c1=C(\C=O)CS.
What is the InChIKey of (2Z)-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]-3-sulfanylpropanal?
The InChIKey is LOFDBFBBJDHYPG-UZQSCXJDSA-N. The full InChI is InChI=1S/C12H12OS/c1-2-5-10-6-3-4-7-12(10)11(8-13)9-14/h2-8,14H,1,9H2/b10-5-,12-11-.
What are the key properties of (2Z)-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]-3-sulfanylpropanal?
(2Z)-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]-3-sulfanylpropanal has a molecular weight of 204.29 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]-3-sulfanylpropanal is sourced from PubChem (CID 89360339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).