(3Z,5S,6S,7S,8R,9S,11Z)-5,7,9,11-tetramethyltetradeca-1,3,11-triene-6,8-dithiol

C18H32S2 — CID 89110104

IUPAC(3Z,5S,6S,7S,8R,9S,11Z)-5,7,9,11-tetramethyltetradeca-1,3,11-triene-6,8-dithiol
SMILESC=C/C=C\[C@H](C)[C@H](S)[C@@H](C)[C@H](S)[C@@H](C)C/C(C)=C\CC
InChIInChI=1S/C18H32S2/c1-7-9-11-14(4)17(19)16(6)18(20)15(5)12-13(3)10-8-2/h7,9-11,14-20H,1,8,12H2,2-6H3/b11-9-,13-10-/t14-,15-,16+,17-,18+/m0/s1
InChIKeyXRMQHUPIRZBOAE-BBHKOGFUSA-N
MW312.59 g/mol
LogP5.98
Rot. Bonds9

About (3Z,5S,6S,7S,8R,9S,11Z)-5,7,9,11-tetramethyltetradeca-1,3,11-triene-6,8-dithiol

(3Z,5S,6S,7S,8R,9S,11Z)-5,7,9,11-tetramethyltetradeca-1,3,11-triene-6,8-dithiol (PubChem CID 89110104) has the molecular formula C18H32S2 and a molecular weight of 312.59 g/mol. Its IUPAC name is (3Z,5S,6S,7S,8R,9S,11Z)-5,7,9,11-tetramethyltetradeca-1,3,11-triene-6,8-dithiol.

Molecular Properties

Compound Name(3Z,5S,6S,7S,8R,9S,11Z)-5,7,9,11-tetramethyltetradeca-1,3,11-triene-6,8-dithiol
PubChem CID89110104
Molecular FormulaC18H32S2
Molecular Weight312.59 g/mol
Exact Mass312.19
IUPAC Name(3Z,5S,6S,7S,8R,9S,11Z)-5,7,9,11-tetramethyltetradeca-1,3,11-triene-6,8-dithiol
SMILESC=C/C=C\[C@H](C)[C@H](S)[C@@H](C)[C@H](S)[C@@H](C)C/C(C)=C\CC
InChIInChI=1S/C18H32S2/c1-7-9-11-14(4)17(19)16(6)18(20)15(5)12-13(3)10-8-2/h7,9-11,14-20H,1,8,12H2,2-6H3/b11-9-,13-10-/t14-,15-,16+,17-,18+/m0/s1
InChIKeyXRMQHUPIRZBOAE-BBHKOGFUSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.59
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (3Z,5S,6S,7S,8R,9S,11Z)-5,7,9,11-tetramethyltetradeca-1,3,11-triene-6,8-dithiol?
The IUPAC name of (3Z,5S,6S,7S,8R,9S,11Z)-5,7,9,11-tetramethyltetradeca-1,3,11-triene-6,8-dithiol (CID 89110104) is (3Z,5S,6S,7S,8R,9S,11Z)-5,7,9,11-tetramethyltetradeca-1,3,11-triene-6,8-dithiol.
What is the SMILES notation for (3Z,5S,6S,7S,8R,9S,11Z)-5,7,9,11-tetramethyltetradeca-1,3,11-triene-6,8-dithiol?
The canonical SMILES for (3Z,5S,6S,7S,8R,9S,11Z)-5,7,9,11-tetramethyltetradeca-1,3,11-triene-6,8-dithiol is C=C/C=C\[C@H](C)[C@H](S)[C@@H](C)[C@H](S)[C@@H](C)C/C(C)=C\CC.
What is the InChIKey of (3Z,5S,6S,7S,8R,9S,11Z)-5,7,9,11-tetramethyltetradeca-1,3,11-triene-6,8-dithiol?
The InChIKey is XRMQHUPIRZBOAE-BBHKOGFUSA-N. The full InChI is InChI=1S/C18H32S2/c1-7-9-11-14(4)17(19)16(6)18(20)15(5)12-13(3)10-8-2/h7,9-11,14-20H,1,8,12H2,2-6H3/b11-9-,13-10-/t14-,15-,16+,17-,18+/m0/s1.
What are the key properties of (3Z,5S,6S,7S,8R,9S,11Z)-5,7,9,11-tetramethyltetradeca-1,3,11-triene-6,8-dithiol?
(3Z,5S,6S,7S,8R,9S,11Z)-5,7,9,11-tetramethyltetradeca-1,3,11-triene-6,8-dithiol has a molecular weight of 312.59 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5S,6S,7S,8R,9S,11Z)-5,7,9,11-tetramethyltetradeca-1,3,11-triene-6,8-dithiol is sourced from PubChem (CID 89110104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).