2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid

C6H11NO2S3 — CID 71572902

IUPAC2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=S)S)C(=O)O
InChIInChI=1S/C6H11NO2S3/c1-12-3-2-4(5(8)9)7-6(10)11/h4H,2-3H2,1H3,(H,8,9)(H2,7,10,11)
InChIKeyMIJFIODMNPRSCG-UHFFFAOYSA-N
MW225.36 g/mol
LogP1.00
Rot. Bonds5

About 2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid

2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid (PubChem CID 71572902) has the molecular formula C6H11NO2S3 and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid
PubChem CID71572902
Molecular FormulaC6H11NO2S3
Molecular Weight225.36 g/mol
Exact Mass225.00
IUPAC Name2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=S)S)C(=O)O
InChIInChI=1S/C6H11NO2S3/c1-12-3-2-4(5(8)9)7-6(10)11/h4H,2-3H2,1H3,(H,8,9)(H2,7,10,11)
InChIKeyMIJFIODMNPRSCG-UHFFFAOYSA-N
XLogP1.00
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid (CID 71572902) is 2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid is CSCCC(NC(=S)S)C(=O)O.
What is the InChIKey of 2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid?
The InChIKey is MIJFIODMNPRSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S3/c1-12-3-2-4(5(8)9)7-6(10)11/h4H,2-3H2,1H3,(H,8,9)(H2,7,10,11).
What are the key properties of 2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid?
2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid has a molecular weight of 225.36 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 71572902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).