2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid

C12H21NO4S — CID 104570312

IUPAC2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCC1(CO)CCCCC1
InChIInChI=1S/C12H21NO4S/c14-9-12(4-2-1-3-5-12)8-13-10(15)6-18-7-11(16)17/h14H,1-9H2,(H,13,15)(H,16,17)
InChIKeyZVNDHTFFLDBTKY-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.86
Rot. Bonds7

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

2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104570312) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104570312
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCC1(CO)CCCCC1
InChIInChI=1S/C12H21NO4S/c14-9-12(4-2-1-3-5-12)8-13-10(15)6-18-7-11(16)17/h14H,1-9H2,(H,13,15)(H,16,17)
InChIKeyZVNDHTFFLDBTKY-UHFFFAOYSA-N
XLogP0.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570230
2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104588516
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 112699710
N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
CID 110292524
[1-(hydroxymethyl)cyclopentyl]methylcarbamic acid
CID 66597374
2-(dimethylamino)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]acetamide
CID 112699817
ethane;N-[[1-(hydroxymethyl)cyclobutyl]methyl]propanamide
CID 171523205
4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
CID 103966037
2-amino-N-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]acetamide
CID 103966753
2-[(3-chlorophenyl)methylsulfanyl]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]acetamide
CID 115362449
5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]pentanamide
CID 103966027
2-(cyclopropylamino)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]acetamide
CID 112703981

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid (CID 104570312) is 2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCC1(CO)CCCCC1.
What is the InChIKey of 2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is ZVNDHTFFLDBTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c14-9-12(4-2-1-3-5-12)8-13-10(15)6-18-7-11(16)17/h14H,1-9H2,(H,13,15)(H,16,17).
What are the key properties of 2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 275.37 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104570312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).