2,2-dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid

C10H17NO3S — CID 64835830

IUPAC2,2-dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCSCCNC(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C10H17NO3S/c1-10(2)6(7(10)9(13)14)8(12)11-4-5-15-3/h6-7H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyQIOHGJTUGISHJU-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.82
Rot. Bonds5

About 2,2-dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 64835830) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID64835830
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name2,2-dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCSCCNC(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C10H17NO3S/c1-10(2)6(7(10)9(13)14)8(12)11-4-5-15-3/h6-7H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyQIOHGJTUGISHJU-UHFFFAOYSA-N
XLogP0.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.82
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid (CID 64835830) is 2,2-dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid is CSCCNC(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 2,2-dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is QIOHGJTUGISHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-10(2)6(7(10)9(13)14)8(12)11-4-5-15-3/h6-7H,4-5H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2,2-dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 231.32 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).