2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid

C12H19NO3S — CID 43238309

IUPAC2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCN(C(=O)CSCC(=O)O)C1=CCCCC1
InChIInChI=1S/C12H19NO3S/c1-2-13(10-6-4-3-5-7-10)11(14)8-17-9-12(15)16/h6H,2-5,7-9H2,1H3,(H,15,16)
InChIKeyNDVCBIBPTGLPFH-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.11
Rot. Bonds6

About 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 43238309) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID43238309
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCN(C(=O)CSCC(=O)O)C1=CCCCC1
InChIInChI=1S/C12H19NO3S/c1-2-13(10-6-4-3-5-7-10)11(14)8-17-9-12(15)16/h6H,2-5,7-9H2,1H3,(H,15,16)
InChIKeyNDVCBIBPTGLPFH-UHFFFAOYSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 43238309) is 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid is CCN(C(=O)CSCC(=O)O)C1=CCCCC1.
What is the InChIKey of 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is NDVCBIBPTGLPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-2-13(10-6-4-3-5-7-10)11(14)8-17-9-12(15)16/h6H,2-5,7-9H2,1H3,(H,15,16).
What are the key properties of 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 257.35 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 43238309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).