ethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate

C21H25NO2S — CID 67144860

IUPACethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2ccc(Sc3ccccc3C)cc2)CC1
InChIInChI=1S/C21H25NO2S/c1-3-24-21(23)22-14-12-18(13-15-22)17-8-10-19(11-9-17)25-20-7-5-4-6-16(20)2/h4-11,18H,3,12-15H2,1-2H3
InChIKeyVPTYXCDCYVAYPU-UHFFFAOYSA-N
MW355.50 g/mol
LogP5.48
Rot. Bonds4

About ethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate

ethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate (PubChem CID 67144860) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is ethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate
PubChem CID67144860
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Nameethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2ccc(Sc3ccccc3C)cc2)CC1
InChIInChI=1S/C21H25NO2S/c1-3-24-21(23)22-14-12-18(13-15-22)17-8-10-19(11-9-17)25-20-7-5-4-6-16(20)2/h4-11,18H,3,12-15H2,1-2H3
InChIKeyVPTYXCDCYVAYPU-UHFFFAOYSA-N
XLogP5.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate (CID 67144860) is ethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2ccc(Sc3ccccc3C)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate?
The InChIKey is VPTYXCDCYVAYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-3-24-21(23)22-14-12-18(13-15-22)17-8-10-19(11-9-17)25-20-7-5-4-6-16(20)2/h4-11,18H,3,12-15H2,1-2H3.
What are the key properties of ethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate?
ethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate has a molecular weight of 355.50 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 67144860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).