4,5-dimethoxy-2-methylsulfanylaniline

C9H13NO2S — CID 608034

IUPAC4,5-dimethoxy-2-methylsulfanylaniline
SMILESCOc1cc(N)c(SC)cc1OC
InChIInChI=1S/C9H13NO2S/c1-11-7-4-6(10)9(13-3)5-8(7)12-2/h4-5H,10H2,1-3H3
InChIKeyWFGWVQXJHWFWHF-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.01
Rot. Bonds3

About 4,5-dimethoxy-2-methylsulfanylaniline

4,5-dimethoxy-2-methylsulfanylaniline (PubChem CID 608034) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 4,5-dimethoxy-2-methylsulfanylaniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-methylsulfanylaniline
PubChem CID608034
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name4,5-dimethoxy-2-methylsulfanylaniline
SMILESCOc1cc(N)c(SC)cc1OC
InChIInChI=1S/C9H13NO2S/c1-11-7-4-6(10)9(13-3)5-8(7)12-2/h4-5H,10H2,1-3H3
InChIKeyWFGWVQXJHWFWHF-UHFFFAOYSA-N
XLogP2.01
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.01
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

Benzene, 1,1'-thiobis(4,5-dimethoxy-2-nitro-
CID 633876
m-Anisidine, 4-((5-(phenylthio)pentyl)oxy)-
CID 60195
2-Amino-4,5-dimethoxybenzenethiol
CID 13589902
m-Anisidine, 4-((5-(methylthio)pentyl)oxy)-
CID 60121
Benzenamine, 2-((4-aminophenyl)sulfonyl)-4,5-dimethoxy-
CID 60315
Benzene, 1,2-dimethoxy-4-nitro-5-((4-nitrophenyl)thio)-
CID 3044230
Benzenamine, 2-((4-aminophenyl)thio)-4,5-dimethoxy-
CID 3044231
6-amino-2H-1,3-benzodioxole-5-thiol
CID 15655429
7-(Methylsulfanyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 47003128
4-Phenylthio-5-amino veratrole
CID 621535
5,6-Dimethoxybenzo [d]thiazole-2(3h)-thione
CID 7059203
4-Methoxy-2-(methylthio)aniline
CID 11147966

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-methylsulfanylaniline?
The IUPAC name of 4,5-dimethoxy-2-methylsulfanylaniline (CID 608034) is 4,5-dimethoxy-2-methylsulfanylaniline.
What is the SMILES notation for 4,5-dimethoxy-2-methylsulfanylaniline?
The canonical SMILES for 4,5-dimethoxy-2-methylsulfanylaniline is COc1cc(N)c(SC)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-methylsulfanylaniline?
The InChIKey is WFGWVQXJHWFWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-11-7-4-6(10)9(13-3)5-8(7)12-2/h4-5H,10H2,1-3H3.
What are the key properties of 4,5-dimethoxy-2-methylsulfanylaniline?
4,5-dimethoxy-2-methylsulfanylaniline has a molecular weight of 199.28 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-methylsulfanylaniline is sourced from PubChem (CID 608034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).