2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol

C12H22OS — CID 71498497

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol
SMILESCC(C)=CCC/C(C)=C/CSCCO
InChIInChI=1S/C12H22OS/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7,13H,4,6,8-10H2,1-3H3/b12-7+
InChIKeyUURZZPVRNJSPOS-KPKJPENVSA-N
MW214.37 g/mol
LogP3.40
Rot. Bonds7

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol

2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol (PubChem CID 71498497) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol
PubChem CID71498497
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol
SMILESCC(C)=CCC/C(C)=C/CSCCO
InChIInChI=1S/C12H22OS/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7,13H,4,6,8-10H2,1-3H3/b12-7+
InChIKeyUURZZPVRNJSPOS-KPKJPENVSA-N
XLogP3.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.40
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)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol (CID 71498497) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol is CC(C)=CCC/C(C)=C/CSCCO.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol?
The InChIKey is UURZZPVRNJSPOS-KPKJPENVSA-N. The full InChI is InChI=1S/C12H22OS/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7,13H,4,6,8-10H2,1-3H3/b12-7+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol has a molecular weight of 214.37 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol is sourced from PubChem (CID 71498497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).