2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone

C16H23NO3S — CID 60957510

IUPAC2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCCOc1ccc(SCC(=O)N2CCC(CO)CC2)cc1
InChIInChI=1S/C16H23NO3S/c1-2-20-14-3-5-15(6-4-14)21-12-16(19)17-9-7-13(11-18)8-10-17/h3-6,13,18H,2,7-12H2,1H3
InChIKeyJCUTWZQDSCKJHB-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.41
Rot. Bonds6

About 2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone

2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 60957510) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID60957510
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCCOc1ccc(SCC(=O)N2CCC(CO)CC2)cc1
InChIInChI=1S/C16H23NO3S/c1-2-20-14-3-5-15(6-4-14)21-12-16(19)17-9-7-13(11-18)8-10-17/h3-6,13,18H,2,7-12H2,1H3
InChIKeyJCUTWZQDSCKJHB-UHFFFAOYSA-N
XLogP2.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 54878308
2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79028920
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
CID 119662845
2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119396535
1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496339
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
CID 119594432
2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800950
1-(2,2-dimethylmorpholin-4-yl)-2-(4-ethoxyphenyl)sulfanylethanone
CID 86981373
2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800916
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110899355
2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55518199
2-(4-hydroxyphenyl)sulfanyl-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119543687

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone (CID 60957510) is 2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone is CCOc1ccc(SCC(=O)N2CCC(CO)CC2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is JCUTWZQDSCKJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-2-20-14-3-5-15(6-4-14)21-12-16(19)17-9-7-13(11-18)8-10-17/h3-6,13,18H,2,7-12H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 309.43 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 60957510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).