1-sulfanylprop-2-yn-1-ol

C3H4OS — CID 19078213

IUPAC1-sulfanylprop-2-yn-1-ol
SMILESC#CC(O)S
InChIInChI=1S/C3H4OS/c1-2-3(4)5/h1,3-5H
InChIKeyPBJAGAKJFRBOKM-UHFFFAOYSA-N
MW88.13 g/mol
LogP-0.13
Rot. Bonds

About 1-sulfanylprop-2-yn-1-ol

1-sulfanylprop-2-yn-1-ol (PubChem CID 19078213) has the molecular formula C3H4OS and a molecular weight of 88.13 g/mol. Its IUPAC name is 1-sulfanylprop-2-yn-1-ol.

Molecular Properties

Compound Name1-sulfanylprop-2-yn-1-ol
PubChem CID19078213
Molecular FormulaC3H4OS
Molecular Weight88.13 g/mol
Exact Mass88.00
IUPAC Name1-sulfanylprop-2-yn-1-ol
SMILESC#CC(O)S
InChIInChI=1S/C3H4OS/c1-2-3(4)5/h1,3-5H
InChIKeyPBJAGAKJFRBOKM-UHFFFAOYSA-N
XLogP-0.13
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.13
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanylprop-2-yn-1-ol?
The IUPAC name of 1-sulfanylprop-2-yn-1-ol (CID 19078213) is 1-sulfanylprop-2-yn-1-ol.
What is the SMILES notation for 1-sulfanylprop-2-yn-1-ol?
The canonical SMILES for 1-sulfanylprop-2-yn-1-ol is C#CC(O)S.
What is the InChIKey of 1-sulfanylprop-2-yn-1-ol?
The InChIKey is PBJAGAKJFRBOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4OS/c1-2-3(4)5/h1,3-5H.
What are the key properties of 1-sulfanylprop-2-yn-1-ol?
1-sulfanylprop-2-yn-1-ol has a molecular weight of 88.13 g/mol, XLogP of -0.13, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylprop-2-yn-1-ol is sourced from PubChem (CID 19078213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).