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

C12H17NO2S — CID 79142122

IUPAC2-(1,3-dioxan-4-ylmethylsulfanyl)-4-methylaniline
SMILESCc1ccc(N)c(SCC2CCOCO2)c1
InChIInChI=1S/C12H17NO2S/c1-9-2-3-11(13)12(6-9)16-7-10-4-5-14-8-15-10/h2-3,6,10H,4-5,7-8,13H2,1H3
InChIKeyXBKMFSHUCLHQHV-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.43
Rot. Bonds3

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

2-(1,3-dioxan-4-ylmethylsulfanyl)-4-methylaniline (PubChem CID 79142122) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-methylaniline.

Molecular Properties

Compound Name2-(1,3-dioxan-4-ylmethylsulfanyl)-4-methylaniline
PubChem CID79142122
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(1,3-dioxan-4-ylmethylsulfanyl)-4-methylaniline
SMILESCc1ccc(N)c(SCC2CCOCO2)c1
InChIInChI=1S/C12H17NO2S/c1-9-2-3-11(13)12(6-9)16-7-10-4-5-14-8-15-10/h2-3,6,10H,4-5,7-8,13H2,1H3
InChIKeyXBKMFSHUCLHQHV-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'}

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Related Compounds

2-(1,3-Dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
CID 43251117
2-(1,3-Dioxan-4-ylmethylsulfanyl)-5-fluoroaniline
CID 43303943
4-Methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline
CID 79142303
4-Methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
CID 79143320
2-(1,3-Dioxan-4-ylmethylsulfanyl)-4-fluoroaniline
CID 79148418
Ethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate
CID 79366963
5-Fluoro-2-(2-methoxyethylsulfanyl)-4-methylaniline
CID 103591355
5-Fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline
CID 103591389
5-Fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline
CID 103591397
5-Fluoro-4-methyl-2-(oxolan-2-ylmethylsulfanyl)aniline
CID 106494004
5-Fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline
CID 107747628
2-[1-[2,3-Bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline
CID 146336036

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-methylaniline?
The IUPAC name of 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-methylaniline (CID 79142122) is 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-methylaniline.
What is the SMILES notation for 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-methylaniline?
The canonical SMILES for 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-methylaniline is Cc1ccc(N)c(SCC2CCOCO2)c1.
What is the InChIKey of 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-methylaniline?
The InChIKey is XBKMFSHUCLHQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-2-3-11(13)12(6-9)16-7-10-4-5-14-8-15-10/h2-3,6,10H,4-5,7-8,13H2,1H3.
What are the key properties of 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-methylaniline?
2-(1,3-dioxan-4-ylmethylsulfanyl)-4-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 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-methylaniline is sourced from PubChem (CID 79142122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).