2-methyl-2-sulfanylpropane-1,3-diol

C4H10O2S — CID 54113811

IUPAC2-methyl-2-sulfanylpropane-1,3-diol
SMILESCC(S)(CO)CO
InChIInChI=1S/C4H10O2S/c1-4(7,2-5)3-6/h5-7H,2-3H2,1H3
InChIKeyNIXYDPFNCYWPLH-UHFFFAOYSA-N
MW122.19 g/mol
LogP-0.34
Rot. Bonds2

About 2-methyl-2-sulfanylpropane-1,3-diol

2-methyl-2-sulfanylpropane-1,3-diol (PubChem CID 54113811) has the molecular formula C4H10O2S and a molecular weight of 122.19 g/mol. Its IUPAC name is 2-methyl-2-sulfanylpropane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-sulfanylpropane-1,3-diol
PubChem CID54113811
Molecular FormulaC4H10O2S
Molecular Weight122.19 g/mol
Exact Mass122.04
IUPAC Name2-methyl-2-sulfanylpropane-1,3-diol
SMILESCC(S)(CO)CO
InChIInChI=1S/C4H10O2S/c1-4(7,2-5)3-6/h5-7H,2-3H2,1H3
InChIKeyNIXYDPFNCYWPLH-UHFFFAOYSA-N
XLogP-0.34
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-sulfanylpropane-1,3-diol?
The IUPAC name of 2-methyl-2-sulfanylpropane-1,3-diol (CID 54113811) is 2-methyl-2-sulfanylpropane-1,3-diol.
What is the SMILES notation for 2-methyl-2-sulfanylpropane-1,3-diol?
The canonical SMILES for 2-methyl-2-sulfanylpropane-1,3-diol is CC(S)(CO)CO.
What is the InChIKey of 2-methyl-2-sulfanylpropane-1,3-diol?
The InChIKey is NIXYDPFNCYWPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S/c1-4(7,2-5)3-6/h5-7H,2-3H2,1H3.
What are the key properties of 2-methyl-2-sulfanylpropane-1,3-diol?
2-methyl-2-sulfanylpropane-1,3-diol has a molecular weight of 122.19 g/mol, XLogP of -0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-sulfanylpropane-1,3-diol is sourced from PubChem (CID 54113811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).