(1E,4Z,6Z)-4,6-di(ethylidene)-2,11-dimethyl-3,5,7,8,9,10-hexamethylidenedodeca-1,11-diene-1-thiol

C24H30S — CID 166778220

IUPAC(1E,4Z,6Z)-4,6-di(ethylidene)-2,11-dimethyl-3,5,7,8,9,10-hexamethylidenedodeca-1,11-diene-1-thiol
SMILESC=C(C)C(=C)C(=C)C(=C)C(=C)C(=CC)C(=C)/C(=C/C)C(=C)/C(C)=C/S
InChIInChI=1S/C24H30S/c1-12-23(18(7)16(5)14-25)22(11)24(13-2)21(10)20(9)19(8)17(6)15(3)4/h12-14,25H,3,6-11H2,1-2,4-5H3/b16-14+,23-12+,24-13-
InChIKeyOOTWBSLQORQFFM-WCRRJTHSSA-N
MW350.57 g/mol
LogP7.63
Rot. Bonds9

About (1E,4Z,6Z)-4,6-di(ethylidene)-2,11-dimethyl-3,5,7,8,9,10-hexamethylidenedodeca-1,11-diene-1-thiol

(1E,4Z,6Z)-4,6-di(ethylidene)-2,11-dimethyl-3,5,7,8,9,10-hexamethylidenedodeca-1,11-diene-1-thiol (PubChem CID 166778220) has the molecular formula C24H30S and a molecular weight of 350.57 g/mol. Its IUPAC name is (1E,4Z,6Z)-4,6-di(ethylidene)-2,11-dimethyl-3,5,7,8,9,10-hexamethylidenedodeca-1,11-diene-1-thiol.

Molecular Properties

Compound Name(1E,4Z,6Z)-4,6-di(ethylidene)-2,11-dimethyl-3,5,7,8,9,10-hexamethylidenedodeca-1,11-diene-1-thiol
PubChem CID166778220
Molecular FormulaC24H30S
Molecular Weight350.57 g/mol
Exact Mass350.21
IUPAC Name(1E,4Z,6Z)-4,6-di(ethylidene)-2,11-dimethyl-3,5,7,8,9,10-hexamethylidenedodeca-1,11-diene-1-thiol
SMILESC=C(C)C(=C)C(=C)C(=C)C(=C)C(=CC)C(=C)/C(=C/C)C(=C)/C(C)=C/S
InChIInChI=1S/C24H30S/c1-12-23(18(7)16(5)14-25)22(11)24(13-2)21(10)20(9)19(8)17(6)15(3)4/h12-14,25H,3,6-11H2,1-2,4-5H3/b16-14+,23-12+,24-13-
InChIKeyOOTWBSLQORQFFM-WCRRJTHSSA-N
XLogP7.63
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-methyl-3-methylidene-4-prop-1-en-2-ylhexa-1,4-diene
CID 166480860
2,4-dimethyl-3-methylidenepenta-1,4-diene
CID 12913413
(4E,6Z)-2,6-dimethyl-3-methylidene-4-prop-1-en-2-ylocta-1,4,6-triene
CID 153356652
(E)-2-prop-1-en-2-ylbut-2-enoic acid
CID 89227365
acetyl 2-prop-1-en-2-ylbut-2-enoate
CID 163750148
(1E,3Z)-3-(1-aminoethenyl)-2-(prop-1-en-2-ylamino)penta-1,3-diene-1-thiol
CID 89134882
2-methylbut-2-ene;prop-1-ene-2-thiol
CID 156752035
(2Z,4Z,6Z)-3,6-dimethyl-4-prop-1-en-2-ylocta-2,4,6-triene
CID 144541052
2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene
CID 91175342
(5E)-5-methyl-3,4-dimethylidenehepta-1,5-diene
CID 144801201
(3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol
CID 176921719
(2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile
CID 143819014

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6Z)-4,6-di(ethylidene)-2,11-dimethyl-3,5,7,8,9,10-hexamethylidenedodeca-1,11-diene-1-thiol?
The IUPAC name of (1E,4Z,6Z)-4,6-di(ethylidene)-2,11-dimethyl-3,5,7,8,9,10-hexamethylidenedodeca-1,11-diene-1-thiol (CID 166778220) is (1E,4Z,6Z)-4,6-di(ethylidene)-2,11-dimethyl-3,5,7,8,9,10-hexamethylidenedodeca-1,11-diene-1-thiol.
What is the SMILES notation for (1E,4Z,6Z)-4,6-di(ethylidene)-2,11-dimethyl-3,5,7,8,9,10-hexamethylidenedodeca-1,11-diene-1-thiol?
The canonical SMILES for (1E,4Z,6Z)-4,6-di(ethylidene)-2,11-dimethyl-3,5,7,8,9,10-hexamethylidenedodeca-1,11-diene-1-thiol is C=C(C)C(=C)C(=C)C(=C)C(=C)C(=CC)C(=C)/C(=C/C)C(=C)/C(C)=C/S.
What is the InChIKey of (1E,4Z,6Z)-4,6-di(ethylidene)-2,11-dimethyl-3,5,7,8,9,10-hexamethylidenedodeca-1,11-diene-1-thiol?
The InChIKey is OOTWBSLQORQFFM-WCRRJTHSSA-N. The full InChI is InChI=1S/C24H30S/c1-12-23(18(7)16(5)14-25)22(11)24(13-2)21(10)20(9)19(8)17(6)15(3)4/h12-14,25H,3,6-11H2,1-2,4-5H3/b16-14+,23-12+,24-13-.
What are the key properties of (1E,4Z,6Z)-4,6-di(ethylidene)-2,11-dimethyl-3,5,7,8,9,10-hexamethylidenedodeca-1,11-diene-1-thiol?
(1E,4Z,6Z)-4,6-di(ethylidene)-2,11-dimethyl-3,5,7,8,9,10-hexamethylidenedodeca-1,11-diene-1-thiol has a molecular weight of 350.57 g/mol, XLogP of 7.63, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6Z)-4,6-di(ethylidene)-2,11-dimethyl-3,5,7,8,9,10-hexamethylidenedodeca-1,11-diene-1-thiol is sourced from PubChem (CID 166778220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).