4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine

C14H21NS2 — CID 117422419

IUPAC4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine
SMILESCSc1ccc(CC2CCNCC2)c(SC)c1
InChIInChI=1S/C14H21NS2/c1-16-13-4-3-12(14(10-13)17-2)9-11-5-7-15-8-6-11/h3-4,10-11,15H,5-9H2,1-2H3
InChIKeyZVVGOBYMSKIGJM-UHFFFAOYSA-N
MW267.46 g/mol
LogP3.67
Rot. Bonds4

About 4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine

4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine (PubChem CID 117422419) has the molecular formula C14H21NS2 and a molecular weight of 267.46 g/mol. Its IUPAC name is 4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine
PubChem CID117422419
Molecular FormulaC14H21NS2
Molecular Weight267.46 g/mol
Exact Mass267.11
IUPAC Name4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine
SMILESCSc1ccc(CC2CCNCC2)c(SC)c1
InChIInChI=1S/C14H21NS2/c1-16-13-4-3-12(14(10-13)17-2)9-11-5-7-15-8-6-11/h3-4,10-11,15H,5-9H2,1-2H3
InChIKeyZVVGOBYMSKIGJM-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine
CID 117393123
1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine
CID 117424931
4-[(4-ethyl-2-methoxy-5-methylsulfanylphenyl)methyl]piperidine
CID 117448534
3-[(5-fluoro-2-methylsulfanylphenyl)methyl]pyrrolidine
CID 84790383
[2,4-bis(methylsulfanyl)phenyl]methanol
CID 54501035
4-[(3,4-dimethoxy-2-methylsulfanylphenyl)methyl]piperidine
CID 117451931
4-[(2-fluoro-4-methoxy-3-methylsulfanylphenyl)methyl]piperidine
CID 117426953
4-[(2,3,4-trimethylphenyl)methyl]piperidine
CID 116925401
4,5-dimethyl-2-(piperidin-4-ylmethyl)phenol
CID 84786987
4-[3-(3-methylsulfanylphenyl)propyl]piperidine
CID 170341997
4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 46172843
5-bromo-2-(piperidin-4-ylmethyl)benzonitrile
CID 84811541

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine?
The IUPAC name of 4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine (CID 117422419) is 4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine.
What is the SMILES notation for 4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine?
The canonical SMILES for 4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine is CSc1ccc(CC2CCNCC2)c(SC)c1.
What is the InChIKey of 4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine?
The InChIKey is ZVVGOBYMSKIGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS2/c1-16-13-4-3-12(14(10-13)17-2)9-11-5-7-15-8-6-11/h3-4,10-11,15H,5-9H2,1-2H3.
What are the key properties of 4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine?
4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine has a molecular weight of 267.46 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine is sourced from PubChem (CID 117422419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).