2-[[1-(2,6-dichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid

C14H17Cl2NO3S — CID 89006742

IUPAC2-[[1-(2,6-dichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCCN1Sc1c(Cl)cccc1Cl
InChIInChI=1S/C14H17Cl2NO3S/c15-11-5-3-6-12(16)14(11)21-17-7-2-1-4-10(17)8-20-9-13(18)19/h3,5-6,10H,1-2,4,7-9H2,(H,18,19)
InChIKeyJFLKOAUABYZXQV-UHFFFAOYSA-N
MW350.27 g/mol
LogP3.96
Rot. Bonds6

About 2-[[1-(2,6-dichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid

2-[[1-(2,6-dichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid (PubChem CID 89006742) has the molecular formula C14H17Cl2NO3S and a molecular weight of 350.27 g/mol. Its IUPAC name is 2-[[1-(2,6-dichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-(2,6-dichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid
PubChem CID89006742
Molecular FormulaC14H17Cl2NO3S
Molecular Weight350.27 g/mol
Exact Mass349.03
IUPAC Name2-[[1-(2,6-dichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCCN1Sc1c(Cl)cccc1Cl
InChIInChI=1S/C14H17Cl2NO3S/c15-11-5-3-6-12(16)14(11)21-17-7-2-1-4-10(17)8-20-9-13(18)19/h3,5-6,10H,1-2,4,7-9H2,(H,18,19)
InChIKeyJFLKOAUABYZXQV-UHFFFAOYSA-N
XLogP3.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-dichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[1-(2,6-dichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid (CID 89006742) is 2-[[1-(2,6-dichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-(2,6-dichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-(2,6-dichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid is O=C(O)COCC1CCCCN1Sc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[1-(2,6-dichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid?
The InChIKey is JFLKOAUABYZXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3S/c15-11-5-3-6-12(16)14(11)21-17-7-2-1-4-10(17)8-20-9-13(18)19/h3,5-6,10H,1-2,4,7-9H2,(H,18,19).
What are the key properties of 2-[[1-(2,6-dichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid?
2-[[1-(2,6-dichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid has a molecular weight of 350.27 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,6-dichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 89006742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).