2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid

C7H13NO3S — CID 88841524

IUPAC2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid
SMILESCCNC(=O)SC(C)(C)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-4-8-6(11)12-7(2,3)5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)
InChIKeyZTJCOTHNNHTTJL-UHFFFAOYSA-N
MW191.25 g/mol
LogP1.31
Rot. Bonds3

About 2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid

2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid (PubChem CID 88841524) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid
PubChem CID88841524
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid
SMILESCCNC(=O)SC(C)(C)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-4-8-6(11)12-7(2,3)5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)
InChIKeyZTJCOTHNNHTTJL-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-sulfanyl N-ethylcarbamothioate
CID 174320121
2-[1-(diethylamino)ethenylsulfanyl]-2-methylpropanoic acid
CID 139527528
S-tert-butyl N-propylcarbamothioate
CID 130013101
2-(2-carboxypropan-2-yldisulfanyl)-2-methylpropanoic acid
CID 5257135
but-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride
CID 159644136
ethylcarbamic acid;yttrium
CID 147921444
ethane;N-ethyl-2,2-dimethylpropanamide
CID 142466715
2-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid
CID 106721890
3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid
CID 71374402
(2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid
CID 2817324
2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 79015465
2-(2-ethyl-2-hydroxybutyl)sulfanyl-2-methylpropanoic acid
CID 114491469

Frequently Asked Questions

What is the IUPAC name of 2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid (CID 88841524) is 2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid is CCNC(=O)SC(C)(C)C(=O)O.
What is the InChIKey of 2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid?
The InChIKey is ZTJCOTHNNHTTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-4-8-6(11)12-7(2,3)5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10).
What are the key properties of 2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid?
2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid has a molecular weight of 191.25 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 88841524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).