1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine

C12H12Cl5NS — CID 154112453

IUPAC1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine
SMILESClc1c(Cl)c(Cl)c(SCN2CCCCC2)c(Cl)c1Cl
InChIInChI=1S/C12H12Cl5NS/c13-7-8(14)10(16)12(11(17)9(7)15)19-6-18-4-2-1-3-5-18/h1-6H2
InChIKeyREUFBQRKMVAROP-UHFFFAOYSA-N
MW379.57 g/mol
LogP6.49
Rot. Bonds3

About 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine

1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine (PubChem CID 154112453) has the molecular formula C12H12Cl5NS and a molecular weight of 379.57 g/mol. Its IUPAC name is 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine.

Molecular Properties

Compound Name1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine
PubChem CID154112453
Molecular FormulaC12H12Cl5NS
Molecular Weight379.57 g/mol
Exact Mass376.91
IUPAC Name1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine
SMILESClc1c(Cl)c(Cl)c(SCN2CCCCC2)c(Cl)c1Cl
InChIInChI=1S/C12H12Cl5NS/c13-7-8(14)10(16)12(11(17)9(7)15)19-6-18-4-2-1-3-5-18/h1-6H2
InChIKeyREUFBQRKMVAROP-UHFFFAOYSA-N
XLogP6.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.57
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

S-(pyrrolidin-1-ylmethyl)thiohydroxylamine
CID 23354513
1-[(2,6-dichlorophenyl)methyl]azepane
CID 22198064
piperidin-1-ylmethylsulfanylphosphonic acid
CID 167617396
1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone
CID 112778036
1-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperidine
CID 21423243
1-(tert-butylsulfanylmethyl)pyrrolidine
CID 118259816
2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 114236383
N-(pyrrolidin-1-ylmethylsulfanyl)ethanamine
CID 142009580
2-piperidin-1-ylethanesulfinic acid
CID 59286125
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
2-chloro-6-(2-piperidin-1-ylethylsulfanyl)pyridine
CID 51057856
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine
CID 2582694

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine?
The IUPAC name of 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine (CID 154112453) is 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine.
What is the SMILES notation for 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine?
The canonical SMILES for 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine is Clc1c(Cl)c(Cl)c(SCN2CCCCC2)c(Cl)c1Cl.
What is the InChIKey of 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine?
The InChIKey is REUFBQRKMVAROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl5NS/c13-7-8(14)10(16)12(11(17)9(7)15)19-6-18-4-2-1-3-5-18/h1-6H2.
What are the key properties of 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine?
1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine has a molecular weight of 379.57 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine is sourced from PubChem (CID 154112453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).