(1Z,5E,7Z)-3,4,9-trimethyl-1-(4-methylphenyl)undeca-1,5,7-triene-1,7-dithiol

C21H30S2 — CID 89063840

IUPAC(1Z,5E,7Z)-3,4,9-trimethyl-1-(4-methylphenyl)undeca-1,5,7-triene-1,7-dithiol
SMILESCCC(C)/C=C(S)/C=C/C(C)C(C)/C=C(\S)c1ccc(C)cc1
InChIInChI=1S/C21H30S2/c1-6-15(2)13-20(22)12-9-17(4)18(5)14-21(23)19-10-7-16(3)8-11-19/h7-15,17-18,22-23H,6H2,1-5H3/b12-9+,20-13-,21-14-
InChIKeyZJXRSBCPXFOLDT-PFBFIBNFSA-N
MW346.61 g/mol
LogP6.95
Rot. Bonds7

About (1Z,5E,7Z)-3,4,9-trimethyl-1-(4-methylphenyl)undeca-1,5,7-triene-1,7-dithiol

(1Z,5E,7Z)-3,4,9-trimethyl-1-(4-methylphenyl)undeca-1,5,7-triene-1,7-dithiol (PubChem CID 89063840) has the molecular formula C21H30S2 and a molecular weight of 346.61 g/mol. Its IUPAC name is (1Z,5E,7Z)-3,4,9-trimethyl-1-(4-methylphenyl)undeca-1,5,7-triene-1,7-dithiol.

Molecular Properties

Compound Name(1Z,5E,7Z)-3,4,9-trimethyl-1-(4-methylphenyl)undeca-1,5,7-triene-1,7-dithiol
PubChem CID89063840
Molecular FormulaC21H30S2
Molecular Weight346.61 g/mol
Exact Mass346.18
IUPAC Name(1Z,5E,7Z)-3,4,9-trimethyl-1-(4-methylphenyl)undeca-1,5,7-triene-1,7-dithiol
SMILESCCC(C)/C=C(S)/C=C/C(C)C(C)/C=C(\S)c1ccc(C)cc1
InChIInChI=1S/C21H30S2/c1-6-15(2)13-20(22)12-9-17(4)18(5)14-21(23)19-10-7-16(3)8-11-19/h7-15,17-18,22-23H,6H2,1-5H3/b12-9+,20-13-,21-14-
InChIKeyZJXRSBCPXFOLDT-PFBFIBNFSA-N
XLogP6.95
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.61
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,5E,7Z)-3,4,9-trimethyl-1-(4-methylphenyl)undeca-1,5,7-triene-1,7-dithiol?
The IUPAC name of (1Z,5E,7Z)-3,4,9-trimethyl-1-(4-methylphenyl)undeca-1,5,7-triene-1,7-dithiol (CID 89063840) is (1Z,5E,7Z)-3,4,9-trimethyl-1-(4-methylphenyl)undeca-1,5,7-triene-1,7-dithiol.
What is the SMILES notation for (1Z,5E,7Z)-3,4,9-trimethyl-1-(4-methylphenyl)undeca-1,5,7-triene-1,7-dithiol?
The canonical SMILES for (1Z,5E,7Z)-3,4,9-trimethyl-1-(4-methylphenyl)undeca-1,5,7-triene-1,7-dithiol is CCC(C)/C=C(S)/C=C/C(C)C(C)/C=C(\S)c1ccc(C)cc1.
What is the InChIKey of (1Z,5E,7Z)-3,4,9-trimethyl-1-(4-methylphenyl)undeca-1,5,7-triene-1,7-dithiol?
The InChIKey is ZJXRSBCPXFOLDT-PFBFIBNFSA-N. The full InChI is InChI=1S/C21H30S2/c1-6-15(2)13-20(22)12-9-17(4)18(5)14-21(23)19-10-7-16(3)8-11-19/h7-15,17-18,22-23H,6H2,1-5H3/b12-9+,20-13-,21-14-.
What are the key properties of (1Z,5E,7Z)-3,4,9-trimethyl-1-(4-methylphenyl)undeca-1,5,7-triene-1,7-dithiol?
(1Z,5E,7Z)-3,4,9-trimethyl-1-(4-methylphenyl)undeca-1,5,7-triene-1,7-dithiol has a molecular weight of 346.61 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5E,7Z)-3,4,9-trimethyl-1-(4-methylphenyl)undeca-1,5,7-triene-1,7-dithiol is sourced from PubChem (CID 89063840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).