1-(2-hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol

C12H22O2S — CID 141429813

IUPAC1-(2-hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol
SMILESCC=CCC(O)CSCC(O)CC=CC
InChIInChI=1S/C12H22O2S/c1-3-5-7-11(13)9-15-10-12(14)8-6-4-2/h3-6,11-14H,7-10H2,1-2H3
InChIKeyGDIRPQSVSQGDLO-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.37
Rot. Bonds8

About 1-(2-hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol

1-(2-hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol (PubChem CID 141429813) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 1-(2-hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol.

Molecular Properties

Compound Name1-(2-hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol
PubChem CID141429813
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name1-(2-hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol
SMILESCC=CCC(O)CSCC(O)CC=CC
InChIInChI=1S/C12H22O2S/c1-3-5-7-11(13)9-15-10-12(14)8-6-4-2/h3-6,11-14H,7-10H2,1-2H3
InChIKeyGDIRPQSVSQGDLO-UHFFFAOYSA-N
XLogP2.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol?
The IUPAC name of 1-(2-hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol (CID 141429813) is 1-(2-hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol.
What is the SMILES notation for 1-(2-hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol?
The canonical SMILES for 1-(2-hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol is CC=CCC(O)CSCC(O)CC=CC.
What is the InChIKey of 1-(2-hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol?
The InChIKey is GDIRPQSVSQGDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-3-5-7-11(13)9-15-10-12(14)8-6-4-2/h3-6,11-14H,7-10H2,1-2H3.
What are the key properties of 1-(2-hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol?
1-(2-hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol has a molecular weight of 230.37 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol is sourced from PubChem (CID 141429813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).