2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid

C13H23NO3S — CID 63983819

IUPAC2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCSCC(C)CNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C13H23NO3S/c1-9(8-18-2)7-14-12(15)10-5-3-4-6-11(10)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNSDKXJQRNSWNDO-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.99
Rot. Bonds6

About 2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid

2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 63983819) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID63983819
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCSCC(C)CNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C13H23NO3S/c1-9(8-18-2)7-14-12(15)10-5-3-4-6-11(10)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNSDKXJQRNSWNDO-UHFFFAOYSA-N
XLogP1.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 63983819) is 2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid is CSCC(C)CNC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is NSDKXJQRNSWNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-9(8-18-2)7-14-12(15)10-5-3-4-6-11(10)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid?
2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 273.40 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63983819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).