2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid

C15H18ClNO2S — CID 125180547

IUPAC2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid
SMILESO=C(O)CS/C(=C/c1cccc(Cl)c1)N1CCCCC1
InChIInChI=1S/C15H18ClNO2S/c16-13-6-4-5-12(9-13)10-14(20-11-15(18)19)17-7-2-1-3-8-17/h4-6,9-10H,1-3,7-8,11H2,(H,18,19)/b14-10+
InChIKeyZIWSAJITMLKUHW-GXDHUFHOSA-N
MW311.83 g/mol
LogP3.94
Rot. Bonds5

About 2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid

2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid (PubChem CID 125180547) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is 2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid
PubChem CID125180547
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Name2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid
SMILESO=C(O)CS/C(=C/c1cccc(Cl)c1)N1CCCCC1
InChIInChI=1S/C15H18ClNO2S/c16-13-6-4-5-12(9-13)10-14(20-11-15(18)19)17-7-2-1-3-8-17/h4-6,9-10H,1-3,7-8,11H2,(H,18,19)/b14-10+
InChIKeyZIWSAJITMLKUHW-GXDHUFHOSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 174216151
N-[(E)-(3-chlorophenyl)methylideneamino]-2-oxo-2-piperidin-1-ylacetamide
CID 5335973
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3629008
3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide
CID 108952689
(Z)-3-(3-chlorophenyl)-2-fluoroprop-2-enoic acid
CID 122235656
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone
CID 112778036
(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81127577
(E)-3-(3-chlorophenyl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 47209384
1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone
CID 109006698
(E)-3-(3-chlorophenyl)-2-phenylprop-2-enal
CID 82117781
1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-methylpiperazine
CID 46231353

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid?
The IUPAC name of 2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid (CID 125180547) is 2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid?
The canonical SMILES for 2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid is O=C(O)CS/C(=C/c1cccc(Cl)c1)N1CCCCC1.
What is the InChIKey of 2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid?
The InChIKey is ZIWSAJITMLKUHW-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H18ClNO2S/c16-13-6-4-5-12(9-13)10-14(20-11-15(18)19)17-7-2-1-3-8-17/h4-6,9-10H,1-3,7-8,11H2,(H,18,19)/b14-10+.
What are the key properties of 2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid?
2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid has a molecular weight of 311.83 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid is sourced from PubChem (CID 125180547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).