2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid

C11H19NO3S — CID 43091423

IUPAC2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCC1CCC(NC(=O)CSCC(=O)O)CC1
InChIInChI=1S/C11H19NO3S/c1-8-2-4-9(5-3-8)12-10(13)6-16-7-11(14)15/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyAEBLCYBKSPOXCY-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.50
Rot. Bonds5

About 2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 43091423) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID43091423
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCC1CCC(NC(=O)CSCC(=O)O)CC1
InChIInChI=1S/C11H19NO3S/c1-8-2-4-9(5-3-8)12-10(13)6-16-7-11(14)15/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyAEBLCYBKSPOXCY-UHFFFAOYSA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 43091423) is 2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid is CC1CCC(NC(=O)CSCC(=O)O)CC1.
What is the InChIKey of 2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is AEBLCYBKSPOXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-8-2-4-9(5-3-8)12-10(13)6-16-7-11(14)15/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 245.34 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 43091423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).