(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propane-1-thiol

C11H14S — CID 137427905

IUPAC(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propane-1-thiol
SMILESC/C=c1/cccc/c1=C(\S)CC
InChIInChI=1S/C11H14S/c1-3-9-7-5-6-8-10(9)11(12)4-2/h3,5-8,12H,4H2,1-2H3/b9-3-,11-10+
InChIKeyFWYCDEUQFYNADH-NQBLEFRXSA-N
MW178.30 g/mol
LogP1.93
Rot. Bonds1

About (1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propane-1-thiol

(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propane-1-thiol (PubChem CID 137427905) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is (1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propane-1-thiol.

Molecular Properties

Compound Name(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propane-1-thiol
PubChem CID137427905
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propane-1-thiol
SMILESC/C=c1/cccc/c1=C(\S)CC
InChIInChI=1S/C11H14S/c1-3-9-7-5-6-8-10(9)11(12)4-2/h3,5-8,12H,4H2,1-2H3/b9-3-,11-10+
InChIKeyFWYCDEUQFYNADH-NQBLEFRXSA-N
XLogP1.93
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propane-1-thiol?
The IUPAC name of (1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propane-1-thiol (CID 137427905) is (1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propane-1-thiol.
What is the SMILES notation for (1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propane-1-thiol?
The canonical SMILES for (1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propane-1-thiol is C/C=c1/cccc/c1=C(\S)CC.
What is the InChIKey of (1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propane-1-thiol?
The InChIKey is FWYCDEUQFYNADH-NQBLEFRXSA-N. The full InChI is InChI=1S/C11H14S/c1-3-9-7-5-6-8-10(9)11(12)4-2/h3,5-8,12H,4H2,1-2H3/b9-3-,11-10+.
What are the key properties of (1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propane-1-thiol?
(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propane-1-thiol has a molecular weight of 178.30 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propane-1-thiol is sourced from PubChem (CID 137427905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).