2-tert-butylsulfanyl-4,5-dimethoxyaniline

C12H19NO2S — CID 83008107

IUPAC2-tert-butylsulfanyl-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(SC(C)(C)C)cc1OC
InChIInChI=1S/C12H19NO2S/c1-12(2,3)16-11-7-10(15-5)9(14-4)6-8(11)13/h6-7H,13H2,1-5H3
InChIKeySTCRGBAEKRMITC-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.18
Rot. Bonds3

About 2-tert-butylsulfanyl-4,5-dimethoxyaniline

2-tert-butylsulfanyl-4,5-dimethoxyaniline (PubChem CID 83008107) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-tert-butylsulfanyl-4,5-dimethoxyaniline
PubChem CID83008107
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-tert-butylsulfanyl-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(SC(C)(C)C)cc1OC
InChIInChI=1S/C12H19NO2S/c1-12(2,3)16-11-7-10(15-5)9(14-4)6-8(11)13/h6-7H,13H2,1-5H3
InChIKeySTCRGBAEKRMITC-UHFFFAOYSA-N
XLogP3.18
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.18
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-(aminomethylsulfanyl)-4,5-dimethoxyaniline
CID 145180994
2-ethylsulfanyl-4,5-dimethoxyaniline
CID 12694267
CID 134890786
CID 134890786
4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]aniline
CID 83008446
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline
CID 83008590
4-bromo-2-tert-butylsulfanyl-1-methoxybenzene
CID 156543346
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline
CID 83008659
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,5-dimethoxyaniline
CID 102721644
2-bromo-4-(difluoromethoxy)-5-methoxyaniline
CID 68604722
4-amino-3-tert-butylsulfanylbenzoic acid
CID 82796409
4-tert-butyl-5-methoxy-2-methylaniline
CID 59687322
2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline
CID 83008111

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-4,5-dimethoxyaniline?
The IUPAC name of 2-tert-butylsulfanyl-4,5-dimethoxyaniline (CID 83008107) is 2-tert-butylsulfanyl-4,5-dimethoxyaniline.
What is the SMILES notation for 2-tert-butylsulfanyl-4,5-dimethoxyaniline?
The canonical SMILES for 2-tert-butylsulfanyl-4,5-dimethoxyaniline is COc1cc(N)c(SC(C)(C)C)cc1OC.
What is the InChIKey of 2-tert-butylsulfanyl-4,5-dimethoxyaniline?
The InChIKey is STCRGBAEKRMITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-12(2,3)16-11-7-10(15-5)9(14-4)6-8(11)13/h6-7H,13H2,1-5H3.
What are the key properties of 2-tert-butylsulfanyl-4,5-dimethoxyaniline?
2-tert-butylsulfanyl-4,5-dimethoxyaniline has a molecular weight of 241.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-4,5-dimethoxyaniline is sourced from PubChem (CID 83008107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).