dimethyl-bis(sulfanyl)azanium;hydrogen carbonate

C3H9NO3S2 — CID 162253733

IUPACdimethyl-bis(sulfanyl)azanium;hydrogen carbonate
SMILESC[N+](C)(S)S.O=C([O-])O
InChIInChI=1S/C2H8NS2.CH2O3/c1-3(2,4)5;2-1(3)4/h4-5H,1-2H3;(H2,2,3,4)/q+1;/p-1
InChIKeyZYIBIYNBNZELNH-UHFFFAOYSA-M
MW171.24 g/mol
LogP-0.36
Rot. Bonds

About dimethyl-bis(sulfanyl)azanium;hydrogen carbonate

dimethyl-bis(sulfanyl)azanium;hydrogen carbonate (PubChem CID 162253733) has the molecular formula C3H9NO3S2 and a molecular weight of 171.24 g/mol. Its IUPAC name is dimethyl-bis(sulfanyl)azanium;hydrogen carbonate.

Molecular Properties

Compound Namedimethyl-bis(sulfanyl)azanium;hydrogen carbonate
PubChem CID162253733
Molecular FormulaC3H9NO3S2
Molecular Weight171.24 g/mol
Exact Mass171.00
IUPAC Namedimethyl-bis(sulfanyl)azanium;hydrogen carbonate
SMILESC[N+](C)(S)S.O=C([O-])O
InChIInChI=1S/C2H8NS2.CH2O3/c1-3(2,4)5;2-1(3)4/h4-5H,1-2H3;(H2,2,3,4)/q+1;/p-1
InChIKeyZYIBIYNBNZELNH-UHFFFAOYSA-M
XLogP-0.36
TPSA60.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(sulfanyl)azanium;hydrogen carbonate?
The IUPAC name of dimethyl-bis(sulfanyl)azanium;hydrogen carbonate (CID 162253733) is dimethyl-bis(sulfanyl)azanium;hydrogen carbonate.
What is the SMILES notation for dimethyl-bis(sulfanyl)azanium;hydrogen carbonate?
The canonical SMILES for dimethyl-bis(sulfanyl)azanium;hydrogen carbonate is C[N+](C)(S)S.O=C([O-])O.
What is the InChIKey of dimethyl-bis(sulfanyl)azanium;hydrogen carbonate?
The InChIKey is ZYIBIYNBNZELNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H8NS2.CH2O3/c1-3(2,4)5;2-1(3)4/h4-5H,1-2H3;(H2,2,3,4)/q+1;/p-1.
What are the key properties of dimethyl-bis(sulfanyl)azanium;hydrogen carbonate?
dimethyl-bis(sulfanyl)azanium;hydrogen carbonate has a molecular weight of 171.24 g/mol, XLogP of -0.36, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(sulfanyl)azanium;hydrogen carbonate is sourced from PubChem (CID 162253733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).