2-diazenylethanethioic S-acid

C2H4N2OS — CID 87476873

IUPAC2-diazenylethanethioic S-acid
SMILES[H]/N=N/CC(=O)S
InChIInChI=1S/C2H4N2OS/c3-4-1-2(5)6/h3H,1H2,(H,5,6)/b4-3+
InChIKeyCWCXZCMZVCQJPM-ONEGZZNKSA-N
MW104.13 g/mol
LogP0.47
Rot. Bonds2

About 2-diazenylethanethioic S-acid

2-diazenylethanethioic S-acid (PubChem CID 87476873) has the molecular formula C2H4N2OS and a molecular weight of 104.13 g/mol. Its IUPAC name is 2-diazenylethanethioic S-acid.

Molecular Properties

Compound Name2-diazenylethanethioic S-acid
PubChem CID87476873
Molecular FormulaC2H4N2OS
Molecular Weight104.13 g/mol
Exact Mass104.00
IUPAC Name2-diazenylethanethioic S-acid
SMILES[H]/N=N/CC(=O)S
InChIInChI=1S/C2H4N2OS/c3-4-1-2(5)6/h3H,1H2,(H,5,6)/b4-3+
InChIKeyCWCXZCMZVCQJPM-ONEGZZNKSA-N
XLogP0.47
TPSA53.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.13
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-diazenylheptan-2-one
CID 56977189
propan-2-yl 2-diazenylacetate
CID 130320226
2-diazenylethanethioamide
CID 21113575
diazenyl-(sulfinoamino)methane
CID 57233993
diazenylmethanesulfinic acid
CID 22465823
diphenylmethanone;ethyl 2-diazenylacetate
CID 174411163
2-diazenylsulfanylacetamide
CID 174451264
N-(2-diazenylethyl)-2,2-dimethylpropanamide
CID 147030437
propanethioic S-acid
CID 87087684
12-nitrosododecyldiazene
CID 122463248
N-iminonitrous amide
CID 57429254
3-diazenyl-2-methylpropan-1-ol
CID 146913310

Frequently Asked Questions

What is the IUPAC name of 2-diazenylethanethioic S-acid?
The IUPAC name of 2-diazenylethanethioic S-acid (CID 87476873) is 2-diazenylethanethioic S-acid.
What is the SMILES notation for 2-diazenylethanethioic S-acid?
The canonical SMILES for 2-diazenylethanethioic S-acid is [H]/N=N/CC(=O)S.
What is the InChIKey of 2-diazenylethanethioic S-acid?
The InChIKey is CWCXZCMZVCQJPM-ONEGZZNKSA-N. The full InChI is InChI=1S/C2H4N2OS/c3-4-1-2(5)6/h3H,1H2,(H,5,6)/b4-3+.
What are the key properties of 2-diazenylethanethioic S-acid?
2-diazenylethanethioic S-acid has a molecular weight of 104.13 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazenylethanethioic S-acid is sourced from PubChem (CID 87476873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).