2-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]acetic acid

C5H12N2O4S3 — CID 174164605

IUPAC2-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]acetic acid
SMILESCN(CCNS(=O)(=O)CC(=O)O)SS
InChIInChI=1S/C5H12N2O4S3/c1-7(13-12)3-2-6-14(10,11)4-5(8)9/h6,12H,2-4H2,1H3,(H,8,9)
InChIKeyBMMDFIUIIWZXFW-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.58
Rot. Bonds7

About 2-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]acetic acid

2-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]acetic acid (PubChem CID 174164605) has the molecular formula C5H12N2O4S3 and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]acetic acid
PubChem CID174164605
Molecular FormulaC5H12N2O4S3
Molecular Weight260.36 g/mol
Exact Mass260.00
IUPAC Name2-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]acetic acid
SMILESCN(CCNS(=O)(=O)CC(=O)O)SS
InChIInChI=1S/C5H12N2O4S3/c1-7(13-12)3-2-6-14(10,11)4-5(8)9/h6,12H,2-4H2,1H3,(H,8,9)
InChIKeyBMMDFIUIIWZXFW-UHFFFAOYSA-N
XLogP-0.58
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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-[disulfanyl(methyl)amino]ethylsulfamoyl]acetic acid?
The IUPAC name of 2-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]acetic acid (CID 174164605) is 2-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]acetic acid.
What is the SMILES notation for 2-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]acetic acid?
The canonical SMILES for 2-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]acetic acid is CN(CCNS(=O)(=O)CC(=O)O)SS.
What is the InChIKey of 2-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]acetic acid?
The InChIKey is BMMDFIUIIWZXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O4S3/c1-7(13-12)3-2-6-14(10,11)4-5(8)9/h6,12H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]acetic acid?
2-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]acetic acid has a molecular weight of 260.36 g/mol, XLogP of -0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]acetic acid is sourced from PubChem (CID 174164605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).