3-methyl-4-sulfanylbutane-1,3-diol

C5H12O2S — CID 87233206

IUPAC3-methyl-4-sulfanylbutane-1,3-diol
SMILESCC(O)(CS)CCO
InChIInChI=1S/C5H12O2S/c1-5(7,4-8)2-3-6/h6-8H,2-4H2,1H3
InChIKeyJORTZGZXGMTIFO-UHFFFAOYSA-N
MW136.22 g/mol
LogP0.05
Rot. Bonds3

About 3-methyl-4-sulfanylbutane-1,3-diol

3-methyl-4-sulfanylbutane-1,3-diol (PubChem CID 87233206) has the molecular formula C5H12O2S and a molecular weight of 136.22 g/mol. Its IUPAC name is 3-methyl-4-sulfanylbutane-1,3-diol.

Molecular Properties

Compound Name3-methyl-4-sulfanylbutane-1,3-diol
PubChem CID87233206
Molecular FormulaC5H12O2S
Molecular Weight136.22 g/mol
Exact Mass136.06
IUPAC Name3-methyl-4-sulfanylbutane-1,3-diol
SMILESCC(O)(CS)CCO
InChIInChI=1S/C5H12O2S/c1-5(7,4-8)2-3-6/h6-8H,2-4H2,1H3
InChIKeyJORTZGZXGMTIFO-UHFFFAOYSA-N
XLogP0.05
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 50.05
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 3-methyl-4-sulfanylbutane-1,3-diol?
The IUPAC name of 3-methyl-4-sulfanylbutane-1,3-diol (CID 87233206) is 3-methyl-4-sulfanylbutane-1,3-diol.
What is the SMILES notation for 3-methyl-4-sulfanylbutane-1,3-diol?
The canonical SMILES for 3-methyl-4-sulfanylbutane-1,3-diol is CC(O)(CS)CCO.
What is the InChIKey of 3-methyl-4-sulfanylbutane-1,3-diol?
The InChIKey is JORTZGZXGMTIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S/c1-5(7,4-8)2-3-6/h6-8H,2-4H2,1H3.
What are the key properties of 3-methyl-4-sulfanylbutane-1,3-diol?
3-methyl-4-sulfanylbutane-1,3-diol has a molecular weight of 136.22 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-sulfanylbutane-1,3-diol is sourced from PubChem (CID 87233206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).