2-(2-amino-2-oxoethyl)sulfanylethyl nitrate

C4H8N2O4S — CID 143690826

IUPAC2-(2-amino-2-oxoethyl)sulfanylethyl nitrate
SMILESNC(=O)CSCCO[N+](=O)[O-]
InChIInChI=1S/C4H8N2O4S/c5-4(7)3-11-2-1-10-6(8)9/h1-3H2,(H2,5,7)
InChIKeyDZXDDNYWOLSWIN-UHFFFAOYSA-N
MW180.18 g/mol
LogP-0.59
Rot. Bonds6

About 2-(2-amino-2-oxoethyl)sulfanylethyl nitrate

2-(2-amino-2-oxoethyl)sulfanylethyl nitrate (PubChem CID 143690826) has the molecular formula C4H8N2O4S and a molecular weight of 180.18 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)sulfanylethyl nitrate.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)sulfanylethyl nitrate
PubChem CID143690826
Molecular FormulaC4H8N2O4S
Molecular Weight180.18 g/mol
Exact Mass180.02
IUPAC Name2-(2-amino-2-oxoethyl)sulfanylethyl nitrate
SMILESNC(=O)CSCCO[N+](=O)[O-]
InChIInChI=1S/C4H8N2O4S/c5-4(7)3-11-2-1-10-6(8)9/h1-3H2,(H2,5,7)
InChIKeyDZXDDNYWOLSWIN-UHFFFAOYSA-N
XLogP-0.59
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethyl)sulfanylethyl nitrate?
The IUPAC name of 2-(2-amino-2-oxoethyl)sulfanylethyl nitrate (CID 143690826) is 2-(2-amino-2-oxoethyl)sulfanylethyl nitrate.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)sulfanylethyl nitrate?
The canonical SMILES for 2-(2-amino-2-oxoethyl)sulfanylethyl nitrate is NC(=O)CSCCO[N+](=O)[O-].
What is the InChIKey of 2-(2-amino-2-oxoethyl)sulfanylethyl nitrate?
The InChIKey is DZXDDNYWOLSWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O4S/c5-4(7)3-11-2-1-10-6(8)9/h1-3H2,(H2,5,7).
What are the key properties of 2-(2-amino-2-oxoethyl)sulfanylethyl nitrate?
2-(2-amino-2-oxoethyl)sulfanylethyl nitrate has a molecular weight of 180.18 g/mol, XLogP of -0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)sulfanylethyl nitrate is sourced from PubChem (CID 143690826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).