2-(nitrodisulfanyl)acetic acid

C2H3NO4S2 — CID 57195465

IUPAC2-(nitrodisulfanyl)acetic acid
SMILESO=C(O)CSS[N+](=O)[O-]
InChIInChI=1S/C2H3NO4S2/c4-2(5)1-8-9-3(6)7/h1H2,(H,4,5)
InChIKeyBFTDHAPIHOSYTG-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.64
Rot. Bonds4

About 2-(nitrodisulfanyl)acetic acid

2-(nitrodisulfanyl)acetic acid (PubChem CID 57195465) has the molecular formula C2H3NO4S2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-(nitrodisulfanyl)acetic acid.

Molecular Properties

Compound Name2-(nitrodisulfanyl)acetic acid
PubChem CID57195465
Molecular FormulaC2H3NO4S2
Molecular Weight169.18 g/mol
Exact Mass168.95
IUPAC Name2-(nitrodisulfanyl)acetic acid
SMILESO=C(O)CSS[N+](=O)[O-]
InChIInChI=1S/C2H3NO4S2/c4-2(5)1-8-9-3(6)7/h1H2,(H,4,5)
InChIKeyBFTDHAPIHOSYTG-UHFFFAOYSA-N
XLogP0.64
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(nitrodisulfanyl)acetic acid?
The IUPAC name of 2-(nitrodisulfanyl)acetic acid (CID 57195465) is 2-(nitrodisulfanyl)acetic acid.
What is the SMILES notation for 2-(nitrodisulfanyl)acetic acid?
The canonical SMILES for 2-(nitrodisulfanyl)acetic acid is O=C(O)CSS[N+](=O)[O-].
What is the InChIKey of 2-(nitrodisulfanyl)acetic acid?
The InChIKey is BFTDHAPIHOSYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3NO4S2/c4-2(5)1-8-9-3(6)7/h1H2,(H,4,5).
What are the key properties of 2-(nitrodisulfanyl)acetic acid?
2-(nitrodisulfanyl)acetic acid has a molecular weight of 169.18 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitrodisulfanyl)acetic acid is sourced from PubChem (CID 57195465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).