2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol

C18H32OS — CID 71498496

IUPAC2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCSCCO
InChIInChI=1S/C18H32OS/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-7-14-20-15-13-19/h8,10,12,19H,5-7,9,11,13-15H2,1-4H3/b17-10+,18-12+
InChIKeyNWVDSCSZKPYCAE-VZRGJMDUSA-N
MW296.52 g/mol
LogP5.52
Rot. Bonds11

About 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol

2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol (PubChem CID 71498496) has the molecular formula C18H32OS and a molecular weight of 296.52 g/mol. Its IUPAC name is 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol.

Molecular Properties

Compound Name2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol
PubChem CID71498496
Molecular FormulaC18H32OS
Molecular Weight296.52 g/mol
Exact Mass296.22
IUPAC Name2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCSCCO
InChIInChI=1S/C18H32OS/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-7-14-20-15-13-19/h8,10,12,19H,5-7,9,11,13-15H2,1-4H3/b17-10+,18-12+
InChIKeyNWVDSCSZKPYCAE-VZRGJMDUSA-N
XLogP5.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.52
LogP ≤ 55.52
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-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol?
The IUPAC name of 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol (CID 71498496) is 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol.
What is the SMILES notation for 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol?
The canonical SMILES for 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCSCCO.
What is the InChIKey of 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol?
The InChIKey is NWVDSCSZKPYCAE-VZRGJMDUSA-N. The full InChI is InChI=1S/C18H32OS/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-7-14-20-15-13-19/h8,10,12,19H,5-7,9,11,13-15H2,1-4H3/b17-10+,18-12+.
What are the key properties of 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol?
2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol has a molecular weight of 296.52 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol is sourced from PubChem (CID 71498496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).