1,4-oxathiane-2-thiol

C4H8OS2 — CID 57449077

IUPAC1,4-oxathiane-2-thiol
SMILESSC1CSCCO1
InChIInChI=1S/C4H8OS2/c6-4-3-7-2-1-5-4/h4,6H,1-3H2
InChIKeyBZHYATIAOKTJSE-UHFFFAOYSA-N
MW136.24 g/mol
LogP1.01
Rot. Bonds

About 1,4-oxathiane-2-thiol

1,4-oxathiane-2-thiol (PubChem CID 57449077) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is 1,4-oxathiane-2-thiol.

Molecular Properties

Compound Name1,4-oxathiane-2-thiol
PubChem CID57449077
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC Name1,4-oxathiane-2-thiol
SMILESSC1CSCCO1
InChIInChI=1S/C4H8OS2/c6-4-3-7-2-1-5-4/h4,6H,1-3H2
InChIKeyBZHYATIAOKTJSE-UHFFFAOYSA-N
XLogP1.01
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Oxathiane
CID 27596
Borane 1,4-oxathiane complex
CID 55252073
1,4-Oxathiane-2-thione
CID 91240063
2-Athoxy-1.4-dithian
CID 129628570
[(3S,5R)-5-(sulfanylmethyl)-1,4-oxathian-3-yl]methanethiol
CID 373743
2,6-Dimethyl-1,4-thioxane
CID 14572692
[5-(Sulfanylmethyl)-1,4-oxathian-3-yl]methanethiol
CID 495340
Chlorogold;1,4-oxathiane
CID 134991620
Borane 1,4-thioxane
CID 11137144
Borane-1,4-thioxane
CID 12581968
4-Ethyl-1,4-oxathian-4-ium
CID 13087063
4,4-Dimethyl-1,4-oxathiane
CID 18717516

Frequently Asked Questions

What is the IUPAC name of 1,4-oxathiane-2-thiol?
The IUPAC name of 1,4-oxathiane-2-thiol (CID 57449077) is 1,4-oxathiane-2-thiol.
What is the SMILES notation for 1,4-oxathiane-2-thiol?
The canonical SMILES for 1,4-oxathiane-2-thiol is SC1CSCCO1.
What is the InChIKey of 1,4-oxathiane-2-thiol?
The InChIKey is BZHYATIAOKTJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS2/c6-4-3-7-2-1-5-4/h4,6H,1-3H2.
What are the key properties of 1,4-oxathiane-2-thiol?
1,4-oxathiane-2-thiol has a molecular weight of 136.24 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathiane-2-thiol is sourced from PubChem (CID 57449077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).