N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline

C12H17NO2S — CID 104952378

IUPACN-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline
SMILESCSc1ccccc1NCC1CCOCO1
InChIInChI=1S/C12H17NO2S/c1-16-12-5-3-2-4-11(12)13-8-10-6-7-14-9-15-10/h2-5,10,13H,6-9H2,1H3
InChIKeyUHYDOEFGYGBHLO-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.58
Rot. Bonds4

About N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline

N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline (PubChem CID 104952378) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline
PubChem CID104952378
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline
SMILESCSc1ccccc1NCC1CCOCO1
InChIInChI=1S/C12H17NO2S/c1-16-12-5-3-2-4-11(12)13-8-10-6-7-14-9-15-10/h2-5,10,13H,6-9H2,1H3
InChIKeyUHYDOEFGYGBHLO-UHFFFAOYSA-N
XLogP2.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-dioxan-4-ylmethyl)-2-propan-2-ylaniline
CID 81101182
2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline
CID 81102036
N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline
CID 81093394
2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106637178
N-(1,3-dioxan-4-ylmethyl)-2,6-difluoro-3-methylaniline
CID 82818649
N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline
CID 81101068
N-(1,3-dioxan-4-ylmethyl)-4-phenoxyaniline
CID 81093029
N-(1,3-dioxan-4-ylmethyl)-4-iodoaniline
CID 81102544
4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline
CID 78997204
N-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline
CID 81094868
N-(1,3-dioxan-4-ylmethyl)-3,4,5-trifluoroaniline
CID 81101688
(1R)-1-(2-chlorophenyl)-N-(1,3-dioxan-4-ylmethyl)ethanamine
CID 81376970

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline (CID 104952378) is N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline is CSc1ccccc1NCC1CCOCO1.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline?
The InChIKey is UHYDOEFGYGBHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-16-12-5-3-2-4-11(12)13-8-10-6-7-14-9-15-10/h2-5,10,13H,6-9H2,1H3.
What are the key properties of N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline?
N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline has a molecular weight of 239.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline is sourced from PubChem (CID 104952378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).