4-(5-methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfanylpiperidine

C19H29NO2S — CID 146666641

IUPAC4-(5-methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfanylpiperidine
SMILESCc1cc(C)c(SN2CCC(C3OCC(C)CO3)CC2)c(C)c1
InChIInChI=1S/C19H29NO2S/c1-13-9-15(3)18(16(4)10-13)23-20-7-5-17(6-8-20)19-21-11-14(2)12-22-19/h9-10,14,17,19H,5-8,11-12H2,1-4H3
InChIKeyQMTQZZDYFRIWHJ-UHFFFAOYSA-N
MW335.51 g/mol
LogP4.34
Rot. Bonds3

About 4-(5-methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfanylpiperidine

4-(5-methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfanylpiperidine (PubChem CID 146666641) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is 4-(5-methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfanylpiperidine.

Molecular Properties

Compound Name4-(5-methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfanylpiperidine
PubChem CID146666641
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Name4-(5-methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfanylpiperidine
SMILESCc1cc(C)c(SN2CCC(C3OCC(C)CO3)CC2)c(C)c1
InChIInChI=1S/C19H29NO2S/c1-13-9-15(3)18(16(4)10-13)23-20-7-5-17(6-8-20)19-21-11-14(2)12-22-19/h9-10,14,17,19H,5-8,11-12H2,1-4H3
InChIKeyQMTQZZDYFRIWHJ-UHFFFAOYSA-N
XLogP4.34
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-Methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine
CID 146628302
9-((2,4-Dimethylphenyl)sulfonyl)-1,5-dioxa-9-azaspiro[5.5]undecane
CID 90510512
9-(Mesitylsulfonyl)-1,5-dioxa-9-azaspiro[5.5]undecane
CID 90510525
1-(Mesitylsulfonyl)-4-(methoxymethyl)piperidine
CID 110869883

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfanylpiperidine?
The IUPAC name of 4-(5-methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfanylpiperidine (CID 146666641) is 4-(5-methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfanylpiperidine.
What is the SMILES notation for 4-(5-methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfanylpiperidine?
The canonical SMILES for 4-(5-methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfanylpiperidine is Cc1cc(C)c(SN2CCC(C3OCC(C)CO3)CC2)c(C)c1.
What is the InChIKey of 4-(5-methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfanylpiperidine?
The InChIKey is QMTQZZDYFRIWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-13-9-15(3)18(16(4)10-13)23-20-7-5-17(6-8-20)19-21-11-14(2)12-22-19/h9-10,14,17,19H,5-8,11-12H2,1-4H3.
What are the key properties of 4-(5-methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfanylpiperidine?
4-(5-methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfanylpiperidine has a molecular weight of 335.51 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3-dioxan-2-yl)-1-(2,4,6-trimethylphenyl)sulfanylpiperidine is sourced from PubChem (CID 146666641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).