2-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid

C8H13NO3S — CID 63981666

IUPAC2-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCSCCNC(=O)C1CC1C(=O)O
InChIInChI=1S/C8H13NO3S/c1-13-3-2-9-7(10)5-4-6(5)8(11)12/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyDSDXKILEBAUYEH-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.19
Rot. Bonds5

About 2-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid

2-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 63981666) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 2-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID63981666
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name2-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCSCCNC(=O)C1CC1C(=O)O
InChIInChI=1S/C8H13NO3S/c1-13-3-2-9-7(10)5-4-6(5)8(11)12/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyDSDXKILEBAUYEH-UHFFFAOYSA-N
XLogP0.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103790277
3-Methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid
CID 106426722
2,2-Dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 106426723
cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 106426725
cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 106426746
(1R,2S)-2-{[2-(tert-butylsulfanyl)ethyl]carbamoyl}cyclopropane-1-carboxylic acid
CID 11877926
2-(Propylcarbamoyl)cyclopropane-1-carboxylic acid
CID 18434114
2-(Cyclopropylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 18434270
2-(Ethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 45084458
2-(Propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 59001186
5-[2-(3-Methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid
CID 126687587
(1R,2S)-2-({[2-(tert-butylsulfanyl)ethyl]amino}carbonyl)cyclopropanecarboxylic acid
CID 3424513

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid (CID 63981666) is 2-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid is CSCCNC(=O)C1CC1C(=O)O.
What is the InChIKey of 2-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is DSDXKILEBAUYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-13-3-2-9-7(10)5-4-6(5)8(11)12/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid?
2-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 203.26 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 63981666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).