sulfanyl formate;hydrate

CH4O3S — CID 173083909

IUPACsulfanyl formate;hydrate
SMILESO.O=COS
InChIInChI=1S/CH2O2S.H2O/c2-1-3-4;/h1,4H;1H2
InChIKeyJILQOETYMQBPAT-UHFFFAOYSA-N
MW96.11 g/mol
LogP-0.82
Rot. Bonds1

About sulfanyl formate;hydrate

sulfanyl formate;hydrate (PubChem CID 173083909) has the molecular formula CH4O3S and a molecular weight of 96.11 g/mol. Its IUPAC name is sulfanyl formate;hydrate.

Molecular Properties

Compound Namesulfanyl formate;hydrate
PubChem CID173083909
Molecular FormulaCH4O3S
Molecular Weight96.11 g/mol
Exact Mass95.99
IUPAC Namesulfanyl formate;hydrate
SMILESO.O=COS
InChIInChI=1S/CH2O2S.H2O/c2-1-3-4;/h1,4H;1H2
InChIKeyJILQOETYMQBPAT-UHFFFAOYSA-N
XLogP-0.82
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.11
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

formyl formate;hydrate
CID 158985007
cobalt(2+);diformate;hydrate
CID 172711133
formyl formate
CID 90024423
cadmium(2+);diformate;hydrate
CID 157284415
Bis(formato-kappaO)hydroxyaluminum
CID 16684091
azanium;methane;oxido formate;trihydrate
CID 159969710
selanyl formate
CID 173007921
oxaldehyde;trihydrate
CID 173057589
chloro formate;zinc
CID 174416340
methane;methyl formate
CID 162150401
hydron;methyl formate
CID 173190969
amino formate;manganese
CID 87972076

Frequently Asked Questions

What is the IUPAC name of sulfanyl formate;hydrate?
The IUPAC name of sulfanyl formate;hydrate (CID 173083909) is sulfanyl formate;hydrate.
What is the SMILES notation for sulfanyl formate;hydrate?
The canonical SMILES for sulfanyl formate;hydrate is O.O=COS.
What is the InChIKey of sulfanyl formate;hydrate?
The InChIKey is JILQOETYMQBPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2O2S.H2O/c2-1-3-4;/h1,4H;1H2.
What are the key properties of sulfanyl formate;hydrate?
sulfanyl formate;hydrate has a molecular weight of 96.11 g/mol, XLogP of -0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl formate;hydrate is sourced from PubChem (CID 173083909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).