(2-chlorophenyl)methyl piperidine-1-carbodithioate

C13H16ClNS2 — CID 12003838

IUPAC(2-chlorophenyl)methyl piperidine-1-carbodithioate
SMILESS=C(SCc1ccccc1Cl)N1CCCCC1
InChIInChI=1S/C13H16ClNS2/c14-12-7-3-2-6-11(12)10-17-13(16)15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10H2
InChIKeyXQNUDZWPFGEDIE-UHFFFAOYSA-N
MW285.86 g/mol
LogP4.34
Rot. Bonds2

About (2-chlorophenyl)methyl piperidine-1-carbodithioate

(2-chlorophenyl)methyl piperidine-1-carbodithioate (PubChem CID 12003838) has the molecular formula C13H16ClNS2 and a molecular weight of 285.86 g/mol. Its IUPAC name is (2-chlorophenyl)methyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl piperidine-1-carbodithioate
PubChem CID12003838
Molecular FormulaC13H16ClNS2
Molecular Weight285.86 g/mol
Exact Mass285.04
IUPAC Name(2-chlorophenyl)methyl piperidine-1-carbodithioate
SMILESS=C(SCc1ccccc1Cl)N1CCCCC1
InChIInChI=1S/C13H16ClNS2/c14-12-7-3-2-6-11(12)10-17-13(16)15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10H2
InChIKeyXQNUDZWPFGEDIE-UHFFFAOYSA-N
XLogP4.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.86
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl)methyl piperidine-1-carbodithioate
CID 150033727
2-phenylethyl piperidine-1-carbodithioate
CID 58637360
(2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate
CID 2781992
N'-[3-(2-chlorophenyl)propyl]piperidine-1-carboximidamide
CID 111806874
[2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate
CID 2805277
(3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate
CID 4857403
S-[(2-chlorophenyl)methyl] carbamothioate
CID 174461551
[2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate
CID 56735144
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
3,3-diphenylbutyl piperidine-1-carbodithioate
CID 91216742
2-[(2-chlorophenyl)methylsulfanyl]-1-cyclopentylethanone
CID 103289117
[2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 44726089

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl piperidine-1-carbodithioate?
The IUPAC name of (2-chlorophenyl)methyl piperidine-1-carbodithioate (CID 12003838) is (2-chlorophenyl)methyl piperidine-1-carbodithioate.
What is the SMILES notation for (2-chlorophenyl)methyl piperidine-1-carbodithioate?
The canonical SMILES for (2-chlorophenyl)methyl piperidine-1-carbodithioate is S=C(SCc1ccccc1Cl)N1CCCCC1.
What is the InChIKey of (2-chlorophenyl)methyl piperidine-1-carbodithioate?
The InChIKey is XQNUDZWPFGEDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNS2/c14-12-7-3-2-6-11(12)10-17-13(16)15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10H2.
What are the key properties of (2-chlorophenyl)methyl piperidine-1-carbodithioate?
(2-chlorophenyl)methyl piperidine-1-carbodithioate has a molecular weight of 285.86 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl piperidine-1-carbodithioate is sourced from PubChem (CID 12003838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).