(5E,9Z)-4-methylundeca-5,9-diene-5,6-dithiol

C12H22S2 — CID 137420399

IUPAC(5E,9Z)-4-methylundeca-5,9-diene-5,6-dithiol
SMILESC/C=C\CC/C(S)=C(\S)C(C)CCC
InChIInChI=1S/C12H22S2/c1-4-6-7-9-11(13)12(14)10(3)8-5-2/h4,6,10,13-14H,5,7-9H2,1-3H3/b6-4-,12-11+
InChIKeyPXCVYKRGMKGRGR-YAPADFHGSA-N
MW230.44 g/mol
LogP4.85
Rot. Bonds6

About (5E,9Z)-4-methylundeca-5,9-diene-5,6-dithiol

(5E,9Z)-4-methylundeca-5,9-diene-5,6-dithiol (PubChem CID 137420399) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is (5E,9Z)-4-methylundeca-5,9-diene-5,6-dithiol.

Molecular Properties

Compound Name(5E,9Z)-4-methylundeca-5,9-diene-5,6-dithiol
PubChem CID137420399
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name(5E,9Z)-4-methylundeca-5,9-diene-5,6-dithiol
SMILESC/C=C\CC/C(S)=C(\S)C(C)CCC
InChIInChI=1S/C12H22S2/c1-4-6-7-9-11(13)12(14)10(3)8-5-2/h4,6,10,13-14H,5,7-9H2,1-3H3/b6-4-,12-11+
InChIKeyPXCVYKRGMKGRGR-YAPADFHGSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,9Z)-4-methylundeca-5,9-diene-5,6-dithiol?
The IUPAC name of (5E,9Z)-4-methylundeca-5,9-diene-5,6-dithiol (CID 137420399) is (5E,9Z)-4-methylundeca-5,9-diene-5,6-dithiol.
What is the SMILES notation for (5E,9Z)-4-methylundeca-5,9-diene-5,6-dithiol?
The canonical SMILES for (5E,9Z)-4-methylundeca-5,9-diene-5,6-dithiol is C/C=C\CC/C(S)=C(\S)C(C)CCC.
What is the InChIKey of (5E,9Z)-4-methylundeca-5,9-diene-5,6-dithiol?
The InChIKey is PXCVYKRGMKGRGR-YAPADFHGSA-N. The full InChI is InChI=1S/C12H22S2/c1-4-6-7-9-11(13)12(14)10(3)8-5-2/h4,6,10,13-14H,5,7-9H2,1-3H3/b6-4-,12-11+.
What are the key properties of (5E,9Z)-4-methylundeca-5,9-diene-5,6-dithiol?
(5E,9Z)-4-methylundeca-5,9-diene-5,6-dithiol has a molecular weight of 230.44 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9Z)-4-methylundeca-5,9-diene-5,6-dithiol is sourced from PubChem (CID 137420399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).