methyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate

C15H19F2NO2S — CID 177337480

IUPACmethyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(Sc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C15H19F2NO2S/c1-20-15(19)4-7-18-5-2-13(3-6-18)21-14-9-11(16)8-12(17)10-14/h8-10,13H,2-7H2,1H3
InChIKeyFCCWQGNAMGWGML-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.08
Rot. Bonds5

About methyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate

methyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate (PubChem CID 177337480) has the molecular formula C15H19F2NO2S and a molecular weight of 315.38 g/mol. Its IUPAC name is methyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate
PubChem CID177337480
Molecular FormulaC15H19F2NO2S
Molecular Weight315.38 g/mol
Exact Mass315.11
IUPAC Namemethyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(Sc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C15H19F2NO2S/c1-20-15(19)4-7-18-5-2-13(3-6-18)21-14-9-11(16)8-12(17)10-14/h8-10,13H,2-7H2,1H3
InChIKeyFCCWQGNAMGWGML-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Morpholin-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate
CID 2469421
2-Piperidin-1-ylethyl 2-phenylsulfanylacetate
CID 215575
Ethyl 4-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 15389205
Tert-butyl 4-((2,4-difluorophenyl)thio)piperidine-1-carboxylate
CID 96845589
1-Boc-4-[(3,4-difluorophenyl)thio]piperidine
CID 96845596
tert-butyl (3R)-3-(3,4-difluorophenyl)sulfanylpiperidine-1-carboxylate
CID 96846055
Tert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate
CID 177337482
3-[4-(3,5-Difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid
CID 177337674
3-[4-[2-(4-Fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid
CID 43522365
3-[4-[2-(2-Fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid
CID 43522419
2-((4-Fluorophenyl)thio)-1-(4-methoxypiperidin-1-yl)ethanone
CID 49719215
Methyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 51073228

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate (CID 177337480) is methyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate is COC(=O)CCN1CCC(Sc2cc(F)cc(F)c2)CC1.
What is the InChIKey of methyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate?
The InChIKey is FCCWQGNAMGWGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2S/c1-20-15(19)4-7-18-5-2-13(3-6-18)21-14-9-11(16)8-12(17)10-14/h8-10,13H,2-7H2,1H3.
What are the key properties of methyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate?
methyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate has a molecular weight of 315.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate is sourced from PubChem (CID 177337480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).