2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol

C22H38OS — CID 71498498

IUPAC2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCCO
InChIInChI=1S/C22H38OS/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-17-24-18-16-23/h9,11,13,15,23H,6-8,10,12,14,16-18H2,1-5H3/b20-11+,21-13+,22-15+
InChIKeyFHPOZQMLTNNPRF-FLPKSHQQSA-N
MW350.61 g/mol
LogP6.86
Rot. Bonds13

About 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol

2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol (PubChem CID 71498498) has the molecular formula C22H38OS and a molecular weight of 350.61 g/mol. Its IUPAC name is 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol
PubChem CID71498498
Molecular FormulaC22H38OS
Molecular Weight350.61 g/mol
Exact Mass350.26
IUPAC Name2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCCO
InChIInChI=1S/C22H38OS/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-17-24-18-16-23/h9,11,13,15,23H,6-8,10,12,14,16-18H2,1-5H3/b20-11+,21-13+,22-15+
InChIKeyFHPOZQMLTNNPRF-FLPKSHQQSA-N
XLogP6.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.61
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol?
The IUPAC name of 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol (CID 71498498) is 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol.
What is the SMILES notation for 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol?
The canonical SMILES for 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCCO.
What is the InChIKey of 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol?
The InChIKey is FHPOZQMLTNNPRF-FLPKSHQQSA-N. The full InChI is InChI=1S/C22H38OS/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-17-24-18-16-23/h9,11,13,15,23H,6-8,10,12,14,16-18H2,1-5H3/b20-11+,21-13+,22-15+.
What are the key properties of 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol?
2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol has a molecular weight of 350.61 g/mol, XLogP of 6.86, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol is sourced from PubChem (CID 71498498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).