1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine

C13H18N2O2S — CID 172578266

IUPAC1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine
SMILESCc1cc([N+](=O)[O-])ccc1SC1CCN(C)CC1
InChIInChI=1S/C13H18N2O2S/c1-10-9-11(15(16)17)3-4-13(10)18-12-5-7-14(2)8-6-12/h3-4,9,12H,5-8H2,1-2H3
InChIKeyGTBMBCFSYKGBPS-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.09
Rot. Bonds3

About 1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine

1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine (PubChem CID 172578266) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine.

Molecular Properties

Compound Name1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine
PubChem CID172578266
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine
SMILESCc1cc([N+](=O)[O-])ccc1SC1CCN(C)CC1
InChIInChI=1S/C13H18N2O2S/c1-10-9-11(15(16)17)3-4-13(10)18-12-5-7-14(2)8-6-12/h3-4,9,12H,5-8H2,1-2H3
InChIKeyGTBMBCFSYKGBPS-UHFFFAOYSA-N
XLogP3.09
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
1-methyl-4-(4-nitrophenyl)sulfanylpiperidine
CID 10800812
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
CID 59768667
CID 59768667
2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
CID 114516044
1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine
CID 54055265
1,3-dimethyl-N-(2-methyl-4-nitrophenyl)piperidin-4-amine
CID 114504643
ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine
CID 142061544
N-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline
CID 69221103
8-methyl-3-(2-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
CID 68944112
2-cyclopentylsulfanyl-5-nitrobenzamide
CID 84594639
1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 7963566

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine?
The IUPAC name of 1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine (CID 172578266) is 1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine.
What is the SMILES notation for 1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine?
The canonical SMILES for 1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine is Cc1cc([N+](=O)[O-])ccc1SC1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine?
The InChIKey is GTBMBCFSYKGBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10-9-11(15(16)17)3-4-13(10)18-12-5-7-14(2)8-6-12/h3-4,9,12H,5-8H2,1-2H3.
What are the key properties of 1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine?
1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine has a molecular weight of 266.37 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine is sourced from PubChem (CID 172578266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).