3-heptylsulfanylpropane-1,2-diol

C10H22O2S — CID 79683386

IUPAC3-heptylsulfanylpropane-1,2-diol
SMILESCCCCCCCSCC(O)CO
InChIInChI=1S/C10H22O2S/c1-2-3-4-5-6-7-13-9-10(12)8-11/h10-12H,2-9H2,1H3
InChIKeyYUHCJNLPKUKDSQ-UHFFFAOYSA-N
MW206.35 g/mol
LogP2.04
Rot. Bonds9

About 3-heptylsulfanylpropane-1,2-diol

3-heptylsulfanylpropane-1,2-diol (PubChem CID 79683386) has the molecular formula C10H22O2S and a molecular weight of 206.35 g/mol. Its IUPAC name is 3-heptylsulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-heptylsulfanylpropane-1,2-diol
PubChem CID79683386
Molecular FormulaC10H22O2S
Molecular Weight206.35 g/mol
Exact Mass206.13
IUPAC Name3-heptylsulfanylpropane-1,2-diol
SMILESCCCCCCCSCC(O)CO
InChIInChI=1S/C10H22O2S/c1-2-3-4-5-6-7-13-9-10(12)8-11/h10-12H,2-9H2,1H3
InChIKeyYUHCJNLPKUKDSQ-UHFFFAOYSA-N
XLogP2.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 52.04
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-heptylsulfanylpropane-1,2-diol?
The IUPAC name of 3-heptylsulfanylpropane-1,2-diol (CID 79683386) is 3-heptylsulfanylpropane-1,2-diol.
What is the SMILES notation for 3-heptylsulfanylpropane-1,2-diol?
The canonical SMILES for 3-heptylsulfanylpropane-1,2-diol is CCCCCCCSCC(O)CO.
What is the InChIKey of 3-heptylsulfanylpropane-1,2-diol?
The InChIKey is YUHCJNLPKUKDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2S/c1-2-3-4-5-6-7-13-9-10(12)8-11/h10-12H,2-9H2,1H3.
What are the key properties of 3-heptylsulfanylpropane-1,2-diol?
3-heptylsulfanylpropane-1,2-diol has a molecular weight of 206.35 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptylsulfanylpropane-1,2-diol is sourced from PubChem (CID 79683386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).