3-methylsulfanylpropane-1,1-diol;hydrate

C4H12O3S — CID 162477816

IUPAC3-methylsulfanylpropane-1,1-diol;hydrate
SMILESCSCCC(O)O.O
InChIInChI=1S/C4H10O2S.H2O/c1-7-3-2-4(5)6;/h4-6H,2-3H2,1H3;1H2
InChIKeyBXXYQGRVCYLMSJ-UHFFFAOYSA-N
MW140.20 g/mol
LogP-0.77
Rot. Bonds3

About 3-methylsulfanylpropane-1,1-diol;hydrate

3-methylsulfanylpropane-1,1-diol;hydrate (PubChem CID 162477816) has the molecular formula C4H12O3S and a molecular weight of 140.20 g/mol. Its IUPAC name is 3-methylsulfanylpropane-1,1-diol;hydrate.

Molecular Properties

Compound Name3-methylsulfanylpropane-1,1-diol;hydrate
PubChem CID162477816
Molecular FormulaC4H12O3S
Molecular Weight140.20 g/mol
Exact Mass140.05
IUPAC Name3-methylsulfanylpropane-1,1-diol;hydrate
SMILESCSCCC(O)O.O
InChIInChI=1S/C4H10O2S.H2O/c1-7-3-2-4(5)6;/h4-6H,2-3H2,1H3;1H2
InChIKeyBXXYQGRVCYLMSJ-UHFFFAOYSA-N
XLogP-0.77
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.20
LogP ≤ 5-0.77
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;hydrate?
The IUPAC name of 3-methylsulfanylpropane-1,1-diol;hydrate (CID 162477816) is 3-methylsulfanylpropane-1,1-diol;hydrate.
What is the SMILES notation for 3-methylsulfanylpropane-1,1-diol;hydrate?
The canonical SMILES for 3-methylsulfanylpropane-1,1-diol;hydrate is CSCCC(O)O.O.
What is the InChIKey of 3-methylsulfanylpropane-1,1-diol;hydrate?
The InChIKey is BXXYQGRVCYLMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S.H2O/c1-7-3-2-4(5)6;/h4-6H,2-3H2,1H3;1H2.
What are the key properties of 3-methylsulfanylpropane-1,1-diol;hydrate?
3-methylsulfanylpropane-1,1-diol;hydrate has a molecular weight of 140.20 g/mol, XLogP of -0.77, 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;hydrate is sourced from PubChem (CID 162477816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).