1-sulfanylpropane-1,3-diol

C3H8O2S — CID 20501405

IUPAC1-sulfanylpropane-1,3-diol
SMILESOCCC(O)S
InChIInChI=1S/C3H8O2S/c4-2-1-3(5)6/h3-6H,1-2H2
InChIKeyFESCOPRULBSKEL-UHFFFAOYSA-N
MW108.16 g/mol
LogP-0.38
Rot. Bonds2

About 1-sulfanylpropane-1,3-diol

1-sulfanylpropane-1,3-diol (PubChem CID 20501405) has the molecular formula C3H8O2S and a molecular weight of 108.16 g/mol. Its IUPAC name is 1-sulfanylpropane-1,3-diol.

Molecular Properties

Compound Name1-sulfanylpropane-1,3-diol
PubChem CID20501405
Molecular FormulaC3H8O2S
Molecular Weight108.16 g/mol
Exact Mass108.02
IUPAC Name1-sulfanylpropane-1,3-diol
SMILESOCCC(O)S
InChIInChI=1S/C3H8O2S/c4-2-1-3(5)6/h3-6H,1-2H2
InChIKeyFESCOPRULBSKEL-UHFFFAOYSA-N
XLogP-0.38
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.16
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanylpropane-1,3-diol?
The IUPAC name of 1-sulfanylpropane-1,3-diol (CID 20501405) is 1-sulfanylpropane-1,3-diol.
What is the SMILES notation for 1-sulfanylpropane-1,3-diol?
The canonical SMILES for 1-sulfanylpropane-1,3-diol is OCCC(O)S.
What is the InChIKey of 1-sulfanylpropane-1,3-diol?
The InChIKey is FESCOPRULBSKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2S/c4-2-1-3(5)6/h3-6H,1-2H2.
What are the key properties of 1-sulfanylpropane-1,3-diol?
1-sulfanylpropane-1,3-diol has a molecular weight of 108.16 g/mol, XLogP of -0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylpropane-1,3-diol is sourced from PubChem (CID 20501405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).