3-hexylsulfanylpropane-1,2-diol

C9H20O2S — CID 79682341

IUPAC3-hexylsulfanylpropane-1,2-diol
SMILESCCCCCCSCC(O)CO
InChIInChI=1S/C9H20O2S/c1-2-3-4-5-6-12-8-9(11)7-10/h9-11H,2-8H2,1H3
InChIKeyIKXQTVNEUUQICP-UHFFFAOYSA-N
MW192.32 g/mol
LogP1.65
Rot. Bonds8

About 3-hexylsulfanylpropane-1,2-diol

3-hexylsulfanylpropane-1,2-diol (PubChem CID 79682341) has the molecular formula C9H20O2S and a molecular weight of 192.32 g/mol. Its IUPAC name is 3-hexylsulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-hexylsulfanylpropane-1,2-diol
PubChem CID79682341
Molecular FormulaC9H20O2S
Molecular Weight192.32 g/mol
Exact Mass192.12
IUPAC Name3-hexylsulfanylpropane-1,2-diol
SMILESCCCCCCSCC(O)CO
InChIInChI=1S/C9H20O2S/c1-2-3-4-5-6-12-8-9(11)7-10/h9-11H,2-8H2,1H3
InChIKeyIKXQTVNEUUQICP-UHFFFAOYSA-N
XLogP1.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanylpropane-1,2-diol?
The IUPAC name of 3-hexylsulfanylpropane-1,2-diol (CID 79682341) is 3-hexylsulfanylpropane-1,2-diol.
What is the SMILES notation for 3-hexylsulfanylpropane-1,2-diol?
The canonical SMILES for 3-hexylsulfanylpropane-1,2-diol is CCCCCCSCC(O)CO.
What is the InChIKey of 3-hexylsulfanylpropane-1,2-diol?
The InChIKey is IKXQTVNEUUQICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2S/c1-2-3-4-5-6-12-8-9(11)7-10/h9-11H,2-8H2,1H3.
What are the key properties of 3-hexylsulfanylpropane-1,2-diol?
3-hexylsulfanylpropane-1,2-diol has a molecular weight of 192.32 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanylpropane-1,2-diol is sourced from PubChem (CID 79682341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).