azane;sulfanylcarbonyloxymethanethioic S-acid

C2H8N2O3S2 — CID 175276543

IUPACazane;sulfanylcarbonyloxymethanethioic S-acid
SMILESN.N.O=C(S)OC(=O)S
InChIInChI=1S/C2H2O3S2.2H3N/c3-1(6)5-2(4)7;;/h(H,3,6)(H,4,7);2*1H3
InChIKeyOYRKNOOEISFYSC-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.43
Rot. Bonds

About azane;sulfanylcarbonyloxymethanethioic S-acid

azane;sulfanylcarbonyloxymethanethioic S-acid (PubChem CID 175276543) has the molecular formula C2H8N2O3S2 and a molecular weight of 172.23 g/mol. Its IUPAC name is azane;sulfanylcarbonyloxymethanethioic S-acid.

Molecular Properties

Compound Nameazane;sulfanylcarbonyloxymethanethioic S-acid
PubChem CID175276543
Molecular FormulaC2H8N2O3S2
Molecular Weight172.23 g/mol
Exact Mass172.00
IUPAC Nameazane;sulfanylcarbonyloxymethanethioic S-acid
SMILESN.N.O=C(S)OC(=O)S
InChIInChI=1S/C2H2O3S2.2H3N/c3-1(6)5-2(4)7;;/h(H,3,6)(H,4,7);2*1H3
InChIKeyOYRKNOOEISFYSC-UHFFFAOYSA-N
XLogP1.43
TPSA113.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enoyloxymethanethioic S-acid
CID 175561499
azane;fluoromethanethioic S-acid
CID 175575911
azane;carbamothioic S-acid
CID 12743068
carbonodithioic S,S-acid;neodymium
CID 87149190
carbonothioic O,S-acid
CID 173160462
propanethioic S-acid
CID 87087684
diaminocarbamothioic S-acid
CID 174637683
4-sulfanylcarbonyloxybutoxymethanethioic S-acid
CID 19033549
carboxyoxymethanedithioic acid
CID 172822398
carbonochloridoyloxymethanedithioic acid
CID 88731419
azane;sulfanyl acetate
CID 174466207
(2-methylsulfonylacetyl) 2-methylsulfonylacetate
CID 54337400

Frequently Asked Questions

What is the IUPAC name of azane;sulfanylcarbonyloxymethanethioic S-acid?
The IUPAC name of azane;sulfanylcarbonyloxymethanethioic S-acid (CID 175276543) is azane;sulfanylcarbonyloxymethanethioic S-acid.
What is the SMILES notation for azane;sulfanylcarbonyloxymethanethioic S-acid?
The canonical SMILES for azane;sulfanylcarbonyloxymethanethioic S-acid is N.N.O=C(S)OC(=O)S.
What is the InChIKey of azane;sulfanylcarbonyloxymethanethioic S-acid?
The InChIKey is OYRKNOOEISFYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2O3S2.2H3N/c3-1(6)5-2(4)7;;/h(H,3,6)(H,4,7);2*1H3.
What are the key properties of azane;sulfanylcarbonyloxymethanethioic S-acid?
azane;sulfanylcarbonyloxymethanethioic S-acid has a molecular weight of 172.23 g/mol, XLogP of 1.43, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;sulfanylcarbonyloxymethanethioic S-acid is sourced from PubChem (CID 175276543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).