2-[[1-(2,4,6-trichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid

C14H16Cl3NO3S — CID 89006743

IUPAC2-[[1-(2,4,6-trichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCCN1Sc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl3NO3S/c15-9-5-11(16)14(12(17)6-9)22-18-4-2-1-3-10(18)7-21-8-13(19)20/h5-6,10H,1-4,7-8H2,(H,19,20)
InChIKeyNGDDUNVWIZGDBS-UHFFFAOYSA-N
MW384.71 g/mol
LogP4.61
Rot. Bonds6

About 2-[[1-(2,4,6-trichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid

2-[[1-(2,4,6-trichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid (PubChem CID 89006743) has the molecular formula C14H16Cl3NO3S and a molecular weight of 384.71 g/mol. Its IUPAC name is 2-[[1-(2,4,6-trichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-(2,4,6-trichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid
PubChem CID89006743
Molecular FormulaC14H16Cl3NO3S
Molecular Weight384.71 g/mol
Exact Mass382.99
IUPAC Name2-[[1-(2,4,6-trichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCCN1Sc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl3NO3S/c15-9-5-11(16)14(12(17)6-9)22-18-4-2-1-3-10(18)7-21-8-13(19)20/h5-6,10H,1-4,7-8H2,(H,19,20)
InChIKeyNGDDUNVWIZGDBS-UHFFFAOYSA-N
XLogP4.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.71
LogP ≤ 54.61
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-(2,4,6-trichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[1-(2,4,6-trichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid (CID 89006743) is 2-[[1-(2,4,6-trichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-(2,4,6-trichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-(2,4,6-trichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid is O=C(O)COCC1CCCCN1Sc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[[1-(2,4,6-trichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid?
The InChIKey is NGDDUNVWIZGDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NO3S/c15-9-5-11(16)14(12(17)6-9)22-18-4-2-1-3-10(18)7-21-8-13(19)20/h5-6,10H,1-4,7-8H2,(H,19,20).
What are the key properties of 2-[[1-(2,4,6-trichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid?
2-[[1-(2,4,6-trichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid has a molecular weight of 384.71 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4,6-trichlorophenyl)sulfanylpiperidin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 89006743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).