3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline

C12H17NO2S — CID 79144478

IUPAC3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline
SMILESCc1c(N)cccc1SCC1CCOCO1
InChIInChI=1S/C12H17NO2S/c1-9-11(13)3-2-4-12(9)16-7-10-5-6-14-8-15-10/h2-4,10H,5-8,13H2,1H3
InChIKeyLECQPKWOWHIWCN-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.43
Rot. Bonds3

About 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline

3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline (PubChem CID 79144478) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline.

Molecular Properties

Compound Name3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline
PubChem CID79144478
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline
SMILESCc1c(N)cccc1SCC1CCOCO1
InChIInChI=1S/C12H17NO2S/c1-9-11(13)3-2-4-12(9)16-7-10-5-6-14-8-15-10/h2-4,10H,5-8,13H2,1H3
InChIKeyLECQPKWOWHIWCN-UHFFFAOYSA-N
XLogP2.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline?
The IUPAC name of 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline (CID 79144478) is 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline.
What is the SMILES notation for 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline?
The canonical SMILES for 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline is Cc1c(N)cccc1SCC1CCOCO1.
What is the InChIKey of 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline?
The InChIKey is LECQPKWOWHIWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-11(13)3-2-4-12(9)16-7-10-5-6-14-8-15-10/h2-4,10H,5-8,13H2,1H3.
What are the key properties of 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline?
3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline has a molecular weight of 239.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline is sourced from PubChem (CID 79144478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).