(5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol

C18H34S — CID 88849763

IUPAC(5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol
SMILESCC(C)=CCC(C)(C)C/C(C)=C/CC(C)(C)CCS
InChIInChI=1S/C18H34S/c1-15(2)8-10-18(6,7)14-16(3)9-11-17(4,5)12-13-19/h8-9,19H,10-14H2,1-7H3/b16-9+
InChIKeyPBZVBDZAEPNCID-CXUHLZMHSA-N
MW282.54 g/mol
LogP6.44
Rot. Bonds8

About (5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol

(5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol (PubChem CID 88849763) has the molecular formula C18H34S and a molecular weight of 282.54 g/mol. Its IUPAC name is (5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol.

Molecular Properties

Compound Name(5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol
PubChem CID88849763
Molecular FormulaC18H34S
Molecular Weight282.54 g/mol
Exact Mass282.24
IUPAC Name(5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol
SMILESCC(C)=CCC(C)(C)C/C(C)=C/CC(C)(C)CCS
InChIInChI=1S/C18H34S/c1-15(2)8-10-18(6,7)14-16(3)9-11-17(4,5)12-13-19/h8-9,19H,10-14H2,1-7H3/b16-9+
InChIKeyPBZVBDZAEPNCID-CXUHLZMHSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.54
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3,6-trimethylhept-5-en-1-ol
CID 20504089
(Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene
CID 158213793
2,5,5,8-tetramethylnon-2-ene
CID 174643614
(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-diene
CID 153404272
(3R)-3,6-dimethylhept-5-ene-1,3-diol
CID 154719567
4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one
CID 123995091
4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde
CID 91610674
(6E,10Z,14E)-2,6,10,14,17,17-hexamethyloctadeca-2,6,10,14-tetraene;(6Z,10E)-2,6,10,13,13-pentamethyltetradeca-2,6,10-triene;(6E)-2,6,9,9-tetramethyldeca-2,6-diene;2,5,5-trimethylhex-2-ene
CID 163844448
3,6-dimethylhept-5-en-1-yn-3-ol
CID 154089288
5-ethyl-2,5-dimethylhept-2-ene
CID 123530387
2,4,4,7-tetramethyloct-6-enal
CID 88919833
3-ethyl-3,6-dimethylhepta-1,5-diene
CID 54216224

Frequently Asked Questions

What is the IUPAC name of (5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol?
The IUPAC name of (5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol (CID 88849763) is (5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol.
What is the SMILES notation for (5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol?
The canonical SMILES for (5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol is CC(C)=CCC(C)(C)C/C(C)=C/CC(C)(C)CCS.
What is the InChIKey of (5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol?
The InChIKey is PBZVBDZAEPNCID-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H34S/c1-15(2)8-10-18(6,7)14-16(3)9-11-17(4,5)12-13-19/h8-9,19H,10-14H2,1-7H3/b16-9+.
What are the key properties of (5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol?
(5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol has a molecular weight of 282.54 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol is sourced from PubChem (CID 88849763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).