3-(dithiin-3-ylmethoxy)-N,N-dimethylaniline

C13H15NOS2 — CID 86751069

IUPAC3-(dithiin-3-ylmethoxy)-N,N-dimethylaniline
SMILESCN(C)c1cccc(OCC2=CC=CSS2)c1
InChIInChI=1S/C13H15NOS2/c1-14(2)11-5-3-6-12(9-11)15-10-13-7-4-8-16-17-13/h3-9H,10H2,1-2H3
InChIKeyMVRYVTVQCIQRPZ-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.92
Rot. Bonds4

About 3-(dithiin-3-ylmethoxy)-N,N-dimethylaniline

3-(dithiin-3-ylmethoxy)-N,N-dimethylaniline (PubChem CID 86751069) has the molecular formula C13H15NOS2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 3-(dithiin-3-ylmethoxy)-N,N-dimethylaniline.

Molecular Properties

Compound Name3-(dithiin-3-ylmethoxy)-N,N-dimethylaniline
PubChem CID86751069
Molecular FormulaC13H15NOS2
Molecular Weight265.40 g/mol
Exact Mass265.06
IUPAC Name3-(dithiin-3-ylmethoxy)-N,N-dimethylaniline
SMILESCN(C)c1cccc(OCC2=CC=CSS2)c1
InChIInChI=1S/C13H15NOS2/c1-14(2)11-5-3-6-12(9-11)15-10-13-7-4-8-16-17-13/h3-9H,10H2,1-2H3
InChIKeyMVRYVTVQCIQRPZ-UHFFFAOYSA-N
XLogP3.92
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(aminomethyl)phenyl]methoxy]-N,N-dimethylaniline
CID 22688623
3-[[4-(2-aminoethyl)phenyl]methoxy]-N,N-dimethylaniline
CID 105350827
3-[[4-(1-aminopropan-2-yl)phenyl]methoxy]-N,N-dimethylaniline
CID 105350828
3-[2-(diethylamino)ethoxy]-N,N-dimethylaniline
CID 58006190
2-[[3-(dimethylamino)phenoxy]methyl]-N-methylpyridin-4-amine
CID 79259130
3-[[4-(aminomethyl)-2-chlorophenyl]methoxy]-N,N-dimethylaniline
CID 102663561
3-[2-(4-iodophenoxy)ethoxy]-N,N-dimethylaniline
CID 141496983
3-[[4-(ethylaminomethyl)phenyl]methoxy]-N,N-dimethylaniline
CID 62484357
N,N-dimethyl-3-(2-phenylsulfanylethoxy)aniline
CID 79403547
N,N-dimethyl-3-[4-(2-methylpropylamino)butoxy]aniline
CID 62485229
1-[4-(aminomethyl)phenyl]-2-[3-(dimethylamino)phenoxy]ethanol
CID 61229094
3-[[2-(ethylaminomethyl)phenyl]methoxy]-N,N-dimethylaniline
CID 62484882

Frequently Asked Questions

What is the IUPAC name of 3-(dithiin-3-ylmethoxy)-N,N-dimethylaniline?
The IUPAC name of 3-(dithiin-3-ylmethoxy)-N,N-dimethylaniline (CID 86751069) is 3-(dithiin-3-ylmethoxy)-N,N-dimethylaniline.
What is the SMILES notation for 3-(dithiin-3-ylmethoxy)-N,N-dimethylaniline?
The canonical SMILES for 3-(dithiin-3-ylmethoxy)-N,N-dimethylaniline is CN(C)c1cccc(OCC2=CC=CSS2)c1.
What is the InChIKey of 3-(dithiin-3-ylmethoxy)-N,N-dimethylaniline?
The InChIKey is MVRYVTVQCIQRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS2/c1-14(2)11-5-3-6-12(9-11)15-10-13-7-4-8-16-17-13/h3-9H,10H2,1-2H3.
What are the key properties of 3-(dithiin-3-ylmethoxy)-N,N-dimethylaniline?
3-(dithiin-3-ylmethoxy)-N,N-dimethylaniline has a molecular weight of 265.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dithiin-3-ylmethoxy)-N,N-dimethylaniline is sourced from PubChem (CID 86751069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).