2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid

C5H7NO3S2 — CID 153367790

IUPAC2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid
SMILESCSC(=O)CNC(=O)C(=O)S
InChIInChI=1S/C5H7NO3S2/c1-11-3(7)2-6-4(8)5(9)10/h2H2,1H3,(H,6,8)(H,9,10)
InChIKeyWUXHILZKEZPOOD-UHFFFAOYSA-N
MW193.25 g/mol
LogP-0.55
Rot. Bonds3

About 2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid

2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid (PubChem CID 153367790) has the molecular formula C5H7NO3S2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid.

Molecular Properties

Compound Name2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid
PubChem CID153367790
Molecular FormulaC5H7NO3S2
Molecular Weight193.25 g/mol
Exact Mass192.99
IUPAC Name2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid
SMILESCSC(=O)CNC(=O)C(=O)S
InChIInChI=1S/C5H7NO3S2/c1-11-3(7)2-6-4(8)5(9)10/h2H2,1H3,(H,6,8)(H,9,10)
InChIKeyWUXHILZKEZPOOD-UHFFFAOYSA-N
XLogP-0.55
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid?
The IUPAC name of 2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid (CID 153367790) is 2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid.
What is the SMILES notation for 2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid?
The canonical SMILES for 2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid is CSC(=O)CNC(=O)C(=O)S.
What is the InChIKey of 2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid?
The InChIKey is WUXHILZKEZPOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S2/c1-11-3(7)2-6-4(8)5(9)10/h2H2,1H3,(H,6,8)(H,9,10).
What are the key properties of 2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid?
2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid has a molecular weight of 193.25 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanyl-2-oxoethyl)amino]-2-oxoethanethioic S-acid is sourced from PubChem (CID 153367790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).