(3-phenylpiperidin-3-yl) 3-sulfanylpropanoate

C14H19NO2S — CID 168758087

IUPAC(3-phenylpiperidin-3-yl) 3-sulfanylpropanoate
SMILESO=C(CCS)OC1(c2ccccc2)CCCNC1
InChIInChI=1S/C14H19NO2S/c16-13(7-10-18)17-14(8-4-9-15-11-14)12-5-2-1-3-6-12/h1-3,5-6,15,18H,4,7-11H2
InChIKeyTUIRQURTGZIICE-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.13
Rot. Bonds4

About (3-phenylpiperidin-3-yl) 3-sulfanylpropanoate

(3-phenylpiperidin-3-yl) 3-sulfanylpropanoate (PubChem CID 168758087) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is (3-phenylpiperidin-3-yl) 3-sulfanylpropanoate.

Molecular Properties

Compound Name(3-phenylpiperidin-3-yl) 3-sulfanylpropanoate
PubChem CID168758087
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name(3-phenylpiperidin-3-yl) 3-sulfanylpropanoate
SMILESO=C(CCS)OC1(c2ccccc2)CCCNC1
InChIInChI=1S/C14H19NO2S/c16-13(7-10-18)17-14(8-4-9-15-11-14)12-5-2-1-3-6-12/h1-3,5-6,15,18H,4,7-11H2
InChIKeyTUIRQURTGZIICE-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate
CID 162508404
(4-phenylpiperidin-4-yl) 4-bromobutanoate
CID 167315705
(4-phenylpiperidin-4-yl) 15-hydroxypentadecanoate
CID 167314891
(4-phenylpiperidin-4-yl) 7-bromoheptanoate
CID 167314725
2-(3-phenylpyrrolidin-3-yl)oxyacetic acid
CID 69238131
(4-phenylpiperidin-4-yl) 2-chloroacetate
CID 167316132
4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate
CID 167316030
methyl 3-(3-phenylpiperidin-3-yl)propanoate
CID 12701342
(4-phenylpiperidin-4-yl) 5-phenylpentanoate
CID 167316142
12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate
CID 167315434
4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid
CID 168744688
[4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate
CID 168757987

Frequently Asked Questions

What is the IUPAC name of (3-phenylpiperidin-3-yl) 3-sulfanylpropanoate?
The IUPAC name of (3-phenylpiperidin-3-yl) 3-sulfanylpropanoate (CID 168758087) is (3-phenylpiperidin-3-yl) 3-sulfanylpropanoate.
What is the SMILES notation for (3-phenylpiperidin-3-yl) 3-sulfanylpropanoate?
The canonical SMILES for (3-phenylpiperidin-3-yl) 3-sulfanylpropanoate is O=C(CCS)OC1(c2ccccc2)CCCNC1.
What is the InChIKey of (3-phenylpiperidin-3-yl) 3-sulfanylpropanoate?
The InChIKey is TUIRQURTGZIICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c16-13(7-10-18)17-14(8-4-9-15-11-14)12-5-2-1-3-6-12/h1-3,5-6,15,18H,4,7-11H2.
What are the key properties of (3-phenylpiperidin-3-yl) 3-sulfanylpropanoate?
(3-phenylpiperidin-3-yl) 3-sulfanylpropanoate has a molecular weight of 265.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylpiperidin-3-yl) 3-sulfanylpropanoate is sourced from PubChem (CID 168758087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).