[1-(carboxyamino)-1-methylsulfanylethyl]-methylcarbamic acid

C6H12N2O4S — CID 87123597

IUPAC[1-(carboxyamino)-1-methylsulfanylethyl]-methylcarbamic acid
SMILESCSC(C)(NC(=O)O)N(C)C(=O)O
InChIInChI=1S/C6H12N2O4S/c1-6(13-3,7-4(9)10)8(2)5(11)12/h7H,1-3H3,(H,9,10)(H,11,12)
InChIKeyHPBJJQKJWUUUPY-UHFFFAOYSA-N
MW208.24 g/mol
LogP0.90
Rot. Bonds3

About [1-(carboxyamino)-1-methylsulfanylethyl]-methylcarbamic acid

[1-(carboxyamino)-1-methylsulfanylethyl]-methylcarbamic acid (PubChem CID 87123597) has the molecular formula C6H12N2O4S and a molecular weight of 208.24 g/mol. Its IUPAC name is [1-(carboxyamino)-1-methylsulfanylethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-(carboxyamino)-1-methylsulfanylethyl]-methylcarbamic acid
PubChem CID87123597
Molecular FormulaC6H12N2O4S
Molecular Weight208.24 g/mol
Exact Mass208.05
IUPAC Name[1-(carboxyamino)-1-methylsulfanylethyl]-methylcarbamic acid
SMILESCSC(C)(NC(=O)O)N(C)C(=O)O
InChIInChI=1S/C6H12N2O4S/c1-6(13-3,7-4(9)10)8(2)5(11)12/h7H,1-3H3,(H,9,10)(H,11,12)
InChIKeyHPBJJQKJWUUUPY-UHFFFAOYSA-N
XLogP0.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(carboxyamino)-1-methylsulfanylethyl]-methylcarbamic acid?
The IUPAC name of [1-(carboxyamino)-1-methylsulfanylethyl]-methylcarbamic acid (CID 87123597) is [1-(carboxyamino)-1-methylsulfanylethyl]-methylcarbamic acid.
What is the SMILES notation for [1-(carboxyamino)-1-methylsulfanylethyl]-methylcarbamic acid?
The canonical SMILES for [1-(carboxyamino)-1-methylsulfanylethyl]-methylcarbamic acid is CSC(C)(NC(=O)O)N(C)C(=O)O.
What is the InChIKey of [1-(carboxyamino)-1-methylsulfanylethyl]-methylcarbamic acid?
The InChIKey is HPBJJQKJWUUUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4S/c1-6(13-3,7-4(9)10)8(2)5(11)12/h7H,1-3H3,(H,9,10)(H,11,12).
What are the key properties of [1-(carboxyamino)-1-methylsulfanylethyl]-methylcarbamic acid?
[1-(carboxyamino)-1-methylsulfanylethyl]-methylcarbamic acid has a molecular weight of 208.24 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carboxyamino)-1-methylsulfanylethyl]-methylcarbamic acid is sourced from PubChem (CID 87123597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).