N-(3-methoxy-3-methylbutyl)-3-methylsulfanylaniline

C13H21NOS — CID 103033060

IUPACN-(3-methoxy-3-methylbutyl)-3-methylsulfanylaniline
SMILESCOC(C)(C)CCNc1cccc(SC)c1
InChIInChI=1S/C13H21NOS/c1-13(2,15-3)8-9-14-11-6-5-7-12(10-11)16-4/h5-7,10,14H,8-9H2,1-4H3
InChIKeyUPKWCJSURDILRE-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.64
Rot. Bonds6

About N-(3-methoxy-3-methylbutyl)-3-methylsulfanylaniline

N-(3-methoxy-3-methylbutyl)-3-methylsulfanylaniline (PubChem CID 103033060) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is N-(3-methoxy-3-methylbutyl)-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-(3-methoxy-3-methylbutyl)-3-methylsulfanylaniline
PubChem CID103033060
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameN-(3-methoxy-3-methylbutyl)-3-methylsulfanylaniline
SMILESCOC(C)(C)CCNc1cccc(SC)c1
InChIInChI=1S/C13H21NOS/c1-13(2,15-3)8-9-14-11-6-5-7-12(10-11)16-4/h5-7,10,14H,8-9H2,1-4H3
InChIKeyUPKWCJSURDILRE-UHFFFAOYSA-N
XLogP3.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methoxypropyl)-N'-[3-(methylthio)phenyl]thiourea
CID 2725136
N-(2-methoxycyclohexyl)-3-(methylsulfanyl)aniline
CID 2851334
tert-butyl N-[3-(methylsulfanyl)phenyl]carbamate
CID 54411190
N-methyl-3-(methylsulfanyl)aniline hydrochloride
CID 86182587
2-Methyl-4-(3-methylsulfonylanilino)butan-2-ol
CID 75485071
N-ethyl-4-methylsulfanylaniline
CID 18432387
4-methylsulfanyl-N-propylaniline
CID 20406996
N-(3-methylbutan-2-yl)-4-(methylsulfanyl)aniline
CID 43192278
3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline
CID 28568230
2-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 43147012
4-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 43673017
N-(4-methoxy-4-methylpentan-2-yl)-2-(trifluoromethylsulfanyl)aniline
CID 43676612

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-3-methylbutyl)-3-methylsulfanylaniline?
The IUPAC name of N-(3-methoxy-3-methylbutyl)-3-methylsulfanylaniline (CID 103033060) is N-(3-methoxy-3-methylbutyl)-3-methylsulfanylaniline.
What is the SMILES notation for N-(3-methoxy-3-methylbutyl)-3-methylsulfanylaniline?
The canonical SMILES for N-(3-methoxy-3-methylbutyl)-3-methylsulfanylaniline is COC(C)(C)CCNc1cccc(SC)c1.
What is the InChIKey of N-(3-methoxy-3-methylbutyl)-3-methylsulfanylaniline?
The InChIKey is UPKWCJSURDILRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-13(2,15-3)8-9-14-11-6-5-7-12(10-11)16-4/h5-7,10,14H,8-9H2,1-4H3.
What are the key properties of N-(3-methoxy-3-methylbutyl)-3-methylsulfanylaniline?
N-(3-methoxy-3-methylbutyl)-3-methylsulfanylaniline has a molecular weight of 239.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-3-methylbutyl)-3-methylsulfanylaniline is sourced from PubChem (CID 103033060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).