4-sulfanylbutane-1,1-diol

C4H10O2S — CID 22401986

IUPAC4-sulfanylbutane-1,1-diol
SMILESOC(O)CCCS
InChIInChI=1S/C4H10O2S/c5-4(6)2-1-3-7/h4-7H,1-3H2
InChIKeyBLIGPYXCCYDYNM-UHFFFAOYSA-N
MW122.19 g/mol
LogP0.01
Rot. Bonds3

About 4-sulfanylbutane-1,1-diol

4-sulfanylbutane-1,1-diol (PubChem CID 22401986) has the molecular formula C4H10O2S and a molecular weight of 122.19 g/mol. Its IUPAC name is 4-sulfanylbutane-1,1-diol.

Molecular Properties

Compound Name4-sulfanylbutane-1,1-diol
PubChem CID22401986
Molecular FormulaC4H10O2S
Molecular Weight122.19 g/mol
Exact Mass122.04
IUPAC Name4-sulfanylbutane-1,1-diol
SMILESOC(O)CCCS
InChIInChI=1S/C4H10O2S/c5-4(6)2-1-3-7/h4-7H,1-3H2
InChIKeyBLIGPYXCCYDYNM-UHFFFAOYSA-N
XLogP0.01
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-sulfanylbutane-1,1-diol?
The IUPAC name of 4-sulfanylbutane-1,1-diol (CID 22401986) is 4-sulfanylbutane-1,1-diol.
What is the SMILES notation for 4-sulfanylbutane-1,1-diol?
The canonical SMILES for 4-sulfanylbutane-1,1-diol is OC(O)CCCS.
What is the InChIKey of 4-sulfanylbutane-1,1-diol?
The InChIKey is BLIGPYXCCYDYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S/c5-4(6)2-1-3-7/h4-7H,1-3H2.
What are the key properties of 4-sulfanylbutane-1,1-diol?
4-sulfanylbutane-1,1-diol has a molecular weight of 122.19 g/mol, XLogP of 0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylbutane-1,1-diol is sourced from PubChem (CID 22401986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).