3-methylsulfanylpropane-1,1-diol

C4H10O2S — CID 57256724

IUPAC3-methylsulfanylpropane-1,1-diol
SMILESCSCCC(O)O
InChIInChI=1S/C4H10O2S/c1-7-3-2-4(5)6/h4-6H,2-3H2,1H3
InChIKeyAHNRTOXWYSLPGE-UHFFFAOYSA-N
MW122.19 g/mol
LogP0.05
Rot. Bonds3

About 3-methylsulfanylpropane-1,1-diol

3-methylsulfanylpropane-1,1-diol (PubChem CID 57256724) has the molecular formula C4H10O2S and a molecular weight of 122.19 g/mol. Its IUPAC name is 3-methylsulfanylpropane-1,1-diol.

Molecular Properties

Compound Name3-methylsulfanylpropane-1,1-diol
PubChem CID57256724
Molecular FormulaC4H10O2S
Molecular Weight122.19 g/mol
Exact Mass122.04
IUPAC Name3-methylsulfanylpropane-1,1-diol
SMILESCSCCC(O)O
InChIInChI=1S/C4H10O2S/c1-7-3-2-4(5)6/h4-6H,2-3H2,1H3
InChIKeyAHNRTOXWYSLPGE-UHFFFAOYSA-N
XLogP0.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropane-1,1-diol?
The IUPAC name of 3-methylsulfanylpropane-1,1-diol (CID 57256724) is 3-methylsulfanylpropane-1,1-diol.
What is the SMILES notation for 3-methylsulfanylpropane-1,1-diol?
The canonical SMILES for 3-methylsulfanylpropane-1,1-diol is CSCCC(O)O.
What is the InChIKey of 3-methylsulfanylpropane-1,1-diol?
The InChIKey is AHNRTOXWYSLPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S/c1-7-3-2-4(5)6/h4-6H,2-3H2,1H3.
What are the key properties of 3-methylsulfanylpropane-1,1-diol?
3-methylsulfanylpropane-1,1-diol has a molecular weight of 122.19 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropane-1,1-diol is sourced from PubChem (CID 57256724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).