2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid

C11H19NO3S — CID 2497399

IUPAC2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCN(C(=O)CSCC(=O)O)C1CCCCC1
InChIInChI=1S/C11H19NO3S/c1-12(9-5-3-2-4-6-9)10(13)7-16-8-11(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKeyOBHLBCSJXQBZAK-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.60
Rot. Bonds5

About 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2497399) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2497399
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCN(C(=O)CSCC(=O)O)C1CCCCC1
InChIInChI=1S/C11H19NO3S/c1-12(9-5-3-2-4-6-9)10(13)7-16-8-11(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKeyOBHLBCSJXQBZAK-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 2497399) is 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid is CN(C(=O)CSCC(=O)O)C1CCCCC1.
What is the InChIKey of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is OBHLBCSJXQBZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-12(9-5-3-2-4-6-9)10(13)7-16-8-11(14)15/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 245.34 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2497399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).