(2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol

C16H28OS — CID 124645539

IUPAC(2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol
SMILESCS[C@@H](C/C=C(\C)CCC=C(C)C)/C(C)=C/CO
InChIInChI=1S/C16H28OS/c1-13(2)7-6-8-14(3)9-10-16(18-5)15(4)11-12-17/h7,9,11,16-17H,6,8,10,12H2,1-5H3/b14-9+,15-11+/t16-/m0/s1
InChIKeyPKHPYHKDLLPROT-RSXQAZDNSA-N
MW268.47 g/mol
LogP4.74
Rot. Bonds8

About (2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol

(2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol (PubChem CID 124645539) has the molecular formula C16H28OS and a molecular weight of 268.47 g/mol. Its IUPAC name is (2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol.

Molecular Properties

Compound Name(2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol
PubChem CID124645539
Molecular FormulaC16H28OS
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name(2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol
SMILESCS[C@@H](C/C=C(\C)CCC=C(C)C)/C(C)=C/CO
InChIInChI=1S/C16H28OS/c1-13(2)7-6-8-14(3)9-10-16(18-5)15(4)11-12-17/h7,9,11,16-17H,6,8,10,12H2,1-5H3/b14-9+,15-11+/t16-/m0/s1
InChIKeyPKHPYHKDLLPROT-RSXQAZDNSA-N
XLogP4.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol with MolForge

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Related Compounds

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol
CID 71498384
S-[(4E,8E,12E,16Z,20Z,24Z,28Z,32Z,36Z,40Z)-42-hydroxy-4,8,12,16,20,24,28,32,36,40-decamethyldotetraconta-4,8,12,16,20,24,28,32,36,40-decaenyl] ethanethioate
CID 168287820
3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol
CID 71498343
1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-ol
CID 71498428
2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol
CID 71498464
2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol
CID 71498496
2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol
CID 71498497
2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol
CID 71498498
(2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol
CID 14090486
dilithium;(Z,7Z)-7-[(E)-6-hydroxy-4-methylhex-4-enylidene]-3-methylnon-3-ene-1,9-dithiolate
CID 134906348
(E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol
CID 135048320
(2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol
CID 162417045

Frequently Asked Questions

What is the IUPAC name of (2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol?
The IUPAC name of (2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol (CID 124645539) is (2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol.
What is the SMILES notation for (2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol?
The canonical SMILES for (2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol is CS[C@@H](C/C=C(\C)CCC=C(C)C)/C(C)=C/CO.
What is the InChIKey of (2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol?
The InChIKey is PKHPYHKDLLPROT-RSXQAZDNSA-N. The full InChI is InChI=1S/C16H28OS/c1-13(2)7-6-8-14(3)9-10-16(18-5)15(4)11-12-17/h7,9,11,16-17H,6,8,10,12H2,1-5H3/b14-9+,15-11+/t16-/m0/s1.
What are the key properties of (2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol?
(2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol has a molecular weight of 268.47 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,6E)-3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol is sourced from PubChem (CID 124645539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).