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

C13H21NO3S — CID 43091679

IUPAC2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCN(C(=O)CSC(C)C(=O)O)C1=CCCCC1
InChIInChI=1S/C13H21NO3S/c1-3-14(11-7-5-4-6-8-11)12(15)9-18-10(2)13(16)17/h7,10H,3-6,8-9H2,1-2H3,(H,16,17)
InChIKeyZJYSDMYYILAJNX-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.50
Rot. Bonds6

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

2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43091679) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43091679
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCN(C(=O)CSC(C)C(=O)O)C1=CCCCC1
InChIInChI=1S/C13H21NO3S/c1-3-14(11-7-5-4-6-8-11)12(15)9-18-10(2)13(16)17/h7,10H,3-6,8-9H2,1-2H3,(H,16,17)
InChIKeyZJYSDMYYILAJNX-UHFFFAOYSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.50
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]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43091679) is 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid is CCN(C(=O)CSC(C)C(=O)O)C1=CCCCC1.
What is the InChIKey of 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is ZJYSDMYYILAJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-3-14(11-7-5-4-6-8-11)12(15)9-18-10(2)13(16)17/h7,10H,3-6,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 271.38 g/mol, XLogP of 2.50, 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]sulfanylpropanoic acid is sourced from PubChem (CID 43091679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).