1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine

C13H18N2O2S2 — CID 54055265

IUPAC1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine
SMILESCc1ccc([N+](=O)[O-])c(SSC2CCN(C)CC2)c1
InChIInChI=1S/C13H18N2O2S2/c1-10-3-4-12(15(16)17)13(9-10)19-18-11-5-7-14(2)8-6-11/h3-4,9,11H,5-8H2,1-2H3
InChIKeySFVTXSTYFVHYDV-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.74
Rot. Bonds4

About 1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine

1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine (PubChem CID 54055265) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine.

Molecular Properties

Compound Name1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine
PubChem CID54055265
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine
SMILESCc1ccc([N+](=O)[O-])c(SSC2CCN(C)CC2)c1
InChIInChI=1S/C13H18N2O2S2/c1-10-3-4-12(15(16)17)13(9-10)19-18-11-5-7-14(2)8-6-11/h3-4,9,11H,5-8H2,1-2H3
InChIKeySFVTXSTYFVHYDV-UHFFFAOYSA-N
XLogP3.74
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 59768667
CID 59768667
1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine
CID 172578266
N-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline
CID 69221103
N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline
CID 133288077
1-methyl-4-(4-nitrophenyl)sulfanylpiperidine
CID 10800812
1-(5-methyl-2-nitrophenyl)piperidin-4-amine
CID 71063718
5-methyl-N-[1-(1-methylpiperidin-3-yl)ethyl]-2-nitroaniline
CID 115912433
[4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine
CID 80506472
1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone
CID 104613484
2-methyl-1-(5-methyl-2-nitrophenyl)piperidin-4-amine
CID 113284668
(3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol
CID 103748333
4-(3-methoxy-4-nitrophenyl)-1-methylpiperidine
CID 83404378

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine?
The IUPAC name of 1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine (CID 54055265) is 1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine.
What is the SMILES notation for 1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine?
The canonical SMILES for 1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine is Cc1ccc([N+](=O)[O-])c(SSC2CCN(C)CC2)c1.
What is the InChIKey of 1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine?
The InChIKey is SFVTXSTYFVHYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-10-3-4-12(15(16)17)13(9-10)19-18-11-5-7-14(2)8-6-11/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of 1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine?
1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine has a molecular weight of 298.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine is sourced from PubChem (CID 54055265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).