[methyl-bis(sulfanyl)azaniumyl]formate

C2H5NO2S2 — CID 87914319

IUPAC[methyl-bis(sulfanyl)azaniumyl]formate
SMILESC[N+](S)(S)C(=O)[O-]
InChIInChI=1S/C2H5NO2S2/c1-3(6,7)2(4)5/h6-7H,1H3
InChIKeyWRMMJKMPGXCLSB-UHFFFAOYSA-N
MW139.20 g/mol
LogP-0.53
Rot. Bonds

About [methyl-bis(sulfanyl)azaniumyl]formate

[methyl-bis(sulfanyl)azaniumyl]formate (PubChem CID 87914319) has the molecular formula C2H5NO2S2 and a molecular weight of 139.20 g/mol. Its IUPAC name is [methyl-bis(sulfanyl)azaniumyl]formate.

Molecular Properties

Compound Name[methyl-bis(sulfanyl)azaniumyl]formate
PubChem CID87914319
Molecular FormulaC2H5NO2S2
Molecular Weight139.20 g/mol
Exact Mass138.98
IUPAC Name[methyl-bis(sulfanyl)azaniumyl]formate
SMILESC[N+](S)(S)C(=O)[O-]
InChIInChI=1S/C2H5NO2S2/c1-3(6,7)2(4)5/h6-7H,1H3
InChIKeyWRMMJKMPGXCLSB-UHFFFAOYSA-N
XLogP-0.53
TPSA40.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

oxalate;tris(tetramethylazanium);chloride
CID 156783427
boranuide;bis(tetramethylazanium);acetate
CID 173250936
carbonic acid;hydrogen carbonate;tetramethylazanium
CID 175144739
bis(oxygen(2-));tetrakis(tetramethylazanium);uranium;tricarbonate;octahydrate
CID 139061182
2-[tri((113C)methyl)azaniumyl]acetate
CID 171379439
potassium;(Z)-but-2-enedioate;tetramethylazanium
CID 87375053
dimethyl-bis(sulfanyl)azanium
CID 154020184
hydrogen sulfite;tetramethylazanium
CID 21187123
(indium(3+)) diacetate
CID 173450278
terbium(3+) acetate
CID 22482914
tris(barium(2+)) diacetate
CID 19804496
nonasodium;nonaacetate
CID 173443222

Frequently Asked Questions

What is the IUPAC name of [methyl-bis(sulfanyl)azaniumyl]formate?
The IUPAC name of [methyl-bis(sulfanyl)azaniumyl]formate (CID 87914319) is [methyl-bis(sulfanyl)azaniumyl]formate.
What is the SMILES notation for [methyl-bis(sulfanyl)azaniumyl]formate?
The canonical SMILES for [methyl-bis(sulfanyl)azaniumyl]formate is C[N+](S)(S)C(=O)[O-].
What is the InChIKey of [methyl-bis(sulfanyl)azaniumyl]formate?
The InChIKey is WRMMJKMPGXCLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO2S2/c1-3(6,7)2(4)5/h6-7H,1H3.
What are the key properties of [methyl-bis(sulfanyl)azaniumyl]formate?
[methyl-bis(sulfanyl)azaniumyl]formate has a molecular weight of 139.20 g/mol, XLogP of -0.53, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-bis(sulfanyl)azaniumyl]formate is sourced from PubChem (CID 87914319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).