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

C12H18N2O3S — CID 43091446

IUPAC2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCN(C(=O)CSCC(=O)O)C1(C#N)CCCCC1
InChIInChI=1S/C12H18N2O3S/c1-14(10(15)7-18-8-11(16)17)12(9-13)5-3-2-4-6-12/h2-8H2,1H3,(H,16,17)
InChIKeyOJYMRCXRUWUZBF-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.49
Rot. Bonds5

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

2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 43091446) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID43091446
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCN(C(=O)CSCC(=O)O)C1(C#N)CCCCC1
InChIInChI=1S/C12H18N2O3S/c1-14(10(15)7-18-8-11(16)17)12(9-13)5-3-2-4-6-12/h2-8H2,1H3,(H,16,17)
InChIKeyOJYMRCXRUWUZBF-UHFFFAOYSA-N
XLogP1.49
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(1-Cyanocyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43091371
2-[2-[(1-Cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237509
2-[2-[(1-Cyanocyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 43237595
3-[2-[(1-Cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238023
N-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
CID 43393702
Methyl 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylbutanoate
CID 64263660
Methyl 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoate
CID 64264482
3-[2-[(1-Cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64915307
N-(1-cyanocyclohexyl)-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
CID 65417515
N-(1-cyanocyclohexyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-N-methylacetamide
CID 65820281
N-(1-cyanocyclohexyl)-2-(3-hydroxypropylsulfanyl)-N-methylacetamide
CID 66113858
3-[2-[(1-Cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66138270

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylacetic acid (CID 43091446) is 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylacetic acid is CN(C(=O)CSCC(=O)O)C1(C#N)CCCCC1.
What is the InChIKey of 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is OJYMRCXRUWUZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-14(10(15)7-18-8-11(16)17)12(9-13)5-3-2-4-6-12/h2-8H2,1H3,(H,16,17).
What are the key properties of 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 270.35 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 43091446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).