2-sulfanylpropane-1,1,1-triol

C3H8O3S — CID 140982540

IUPAC2-sulfanylpropane-1,1,1-triol
SMILESCC(S)C(O)(O)O
InChIInChI=1S/C3H8O3S/c1-2(7)3(4,5)6/h2,4-7H,1H3
InChIKeyMVJSSIFQRRURCE-UHFFFAOYSA-N
MW124.16 g/mol
LogP-1.06
Rot. Bonds1

About 2-sulfanylpropane-1,1,1-triol

2-sulfanylpropane-1,1,1-triol (PubChem CID 140982540) has the molecular formula C3H8O3S and a molecular weight of 124.16 g/mol. Its IUPAC name is 2-sulfanylpropane-1,1,1-triol.

Molecular Properties

Compound Name2-sulfanylpropane-1,1,1-triol
PubChem CID140982540
Molecular FormulaC3H8O3S
Molecular Weight124.16 g/mol
Exact Mass124.02
IUPAC Name2-sulfanylpropane-1,1,1-triol
SMILESCC(S)C(O)(O)O
InChIInChI=1S/C3H8O3S/c1-2(7)3(4,5)6/h2,4-7H,1H3
InChIKeyMVJSSIFQRRURCE-UHFFFAOYSA-N
XLogP-1.06
TPSA60.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.16
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

4-methyl-2-sulfanylhexane-3,3-diol
CID 88516020
nickel;1-sulfanylethanol
CID 174917058
2-amino-1-sulfanylpropane-1,1-diol
CID 22614078
2,2-dimethyl-3-sulfanylbutanoic acid
CID 87558354
2,3-dimethyl(213C)butan-2-ol
CID 100985919
methanol;2-methylpropan-2-ol;bis(propan-2-ol)
CID 173031794
2,3-dimethylbutan-2-ol;titanium
CID 151633599
dimethyltin;bis(1-sulfanylethanol)
CID 157136450
3-amino-2-methylpropane-1,1,1-triol
CID 18979369
2,2-diethyl-3-sulfanylbutanoic acid
CID 88842800
cobalt;tetramethylphosphanium
CID 175561525
CID 88634394
CID 88634394

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylpropane-1,1,1-triol?
The IUPAC name of 2-sulfanylpropane-1,1,1-triol (CID 140982540) is 2-sulfanylpropane-1,1,1-triol.
What is the SMILES notation for 2-sulfanylpropane-1,1,1-triol?
The canonical SMILES for 2-sulfanylpropane-1,1,1-triol is CC(S)C(O)(O)O.
What is the InChIKey of 2-sulfanylpropane-1,1,1-triol?
The InChIKey is MVJSSIFQRRURCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S/c1-2(7)3(4,5)6/h2,4-7H,1H3.
What are the key properties of 2-sulfanylpropane-1,1,1-triol?
2-sulfanylpropane-1,1,1-triol has a molecular weight of 124.16 g/mol, XLogP of -1.06, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylpropane-1,1,1-triol is sourced from PubChem (CID 140982540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).