2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid

C11H16N2O3S — CID 43237595

IUPAC2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESN#CC1(NC(=O)CSCC(=O)O)CCCCC1
InChIInChI=1S/C11H16N2O3S/c12-8-11(4-2-1-3-5-11)13-9(14)6-17-7-10(15)16/h1-7H2,(H,13,14)(H,15,16)
InChIKeyOPALFEOZPGKWEE-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.15
Rot. Bonds5

About 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 43237595) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID43237595
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESN#CC1(NC(=O)CSCC(=O)O)CCCCC1
InChIInChI=1S/C11H16N2O3S/c12-8-11(4-2-1-3-5-11)13-9(14)6-17-7-10(15)16/h1-7H2,(H,13,14)(H,15,16)
InChIKeyOPALFEOZPGKWEE-UHFFFAOYSA-N
XLogP1.15
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 43237595) is 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid is N#CC1(NC(=O)CSCC(=O)O)CCCCC1.
What is the InChIKey of 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is OPALFEOZPGKWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c12-8-11(4-2-1-3-5-11)13-9(14)6-17-7-10(15)16/h1-7H2,(H,13,14)(H,15,16).
What are the key properties of 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 256.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 43237595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).