2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid

C14H19NO3S — CID 140979065

IUPAC2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid
SMILESCOc1ccc(SC2(CC(=O)O)CCNCC2)cc1
InChIInChI=1S/C14H19NO3S/c1-18-11-2-4-12(5-3-11)19-14(10-13(16)17)6-8-15-9-7-14/h2-5,15H,6-10H2,1H3,(H,16,17)
InChIKeyGOPHKMZSFCYOAQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.38
Rot. Bonds5

About 2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid

2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid (PubChem CID 140979065) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid
PubChem CID140979065
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid
SMILESCOc1ccc(SC2(CC(=O)O)CCNCC2)cc1
InChIInChI=1S/C14H19NO3S/c1-18-11-2-4-12(5-3-11)19-14(10-13(16)17)6-8-15-9-7-14/h2-5,15H,6-10H2,1H3,(H,16,17)
InChIKeyGOPHKMZSFCYOAQ-UHFFFAOYSA-N
XLogP2.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid (CID 140979065) is 2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid is COc1ccc(SC2(CC(=O)O)CCNCC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid?
The InChIKey is GOPHKMZSFCYOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-18-11-2-4-12(5-3-11)19-14(10-13(16)17)6-8-15-9-7-14/h2-5,15H,6-10H2,1H3,(H,16,17).
What are the key properties of 2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid?
2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid has a molecular weight of 281.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 140979065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).