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

C12H16N2O2S — CID 10800812

IUPAC1-methyl-4-(4-nitrophenyl)sulfanylpiperidine
SMILESCN1CCC(Sc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H16N2O2S/c1-13-8-6-12(7-9-13)17-11-4-2-10(3-5-11)14(15)16/h2-5,12H,6-9H2,1H3
InChIKeyBMPMMHUSQNOVIK-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.78
Rot. Bonds3

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

1-methyl-4-(4-nitrophenyl)sulfanylpiperidine (PubChem CID 10800812) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-methyl-4-(4-nitrophenyl)sulfanylpiperidine.

Molecular Properties

Compound Name1-methyl-4-(4-nitrophenyl)sulfanylpiperidine
PubChem CID10800812
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name1-methyl-4-(4-nitrophenyl)sulfanylpiperidine
SMILESCN1CCC(Sc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H16N2O2S/c1-13-8-6-12(7-9-13)17-11-4-2-10(3-5-11)14(15)16/h2-5,12H,6-9H2,1H3
InChIKeyBMPMMHUSQNOVIK-UHFFFAOYSA-N
XLogP2.78
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.78
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

1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine
CID 172578266
CID 59768667
CID 59768667
N-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline
CID 69221103
bromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol
CID 158716974
1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine
CID 142009434
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
ethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate
CID 142266575
1-(4-nitrophenyl)sulfanylpyrrolidine
CID 23789831
1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 86730523
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate
CID 79644953
1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
CID 68698105

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-nitrophenyl)sulfanylpiperidine?
The IUPAC name of 1-methyl-4-(4-nitrophenyl)sulfanylpiperidine (CID 10800812) is 1-methyl-4-(4-nitrophenyl)sulfanylpiperidine.
What is the SMILES notation for 1-methyl-4-(4-nitrophenyl)sulfanylpiperidine?
The canonical SMILES for 1-methyl-4-(4-nitrophenyl)sulfanylpiperidine is CN1CCC(Sc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-methyl-4-(4-nitrophenyl)sulfanylpiperidine?
The InChIKey is BMPMMHUSQNOVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-13-8-6-12(7-9-13)17-11-4-2-10(3-5-11)14(15)16/h2-5,12H,6-9H2,1H3.
What are the key properties of 1-methyl-4-(4-nitrophenyl)sulfanylpiperidine?
1-methyl-4-(4-nitrophenyl)sulfanylpiperidine has a molecular weight of 252.34 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-nitrophenyl)sulfanylpiperidine is sourced from PubChem (CID 10800812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).