2-methylsulfanyl-4-propan-2-ylaniline

C10H15NS — CID 18427733

IUPAC2-methylsulfanyl-4-propan-2-ylaniline
SMILESCSc1cc(C(C)C)ccc1N
InChIInChI=1S/C10H15NS/c1-7(2)8-4-5-9(11)10(6-8)12-3/h4-7H,11H2,1-3H3
InChIKeyXQRIJUCWNSYEEP-UHFFFAOYSA-N
MW181.30 g/mol
LogP3.11
Rot. Bonds2

About 2-methylsulfanyl-4-propan-2-ylaniline

2-methylsulfanyl-4-propan-2-ylaniline (PubChem CID 18427733) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 2-methylsulfanyl-4-propan-2-ylaniline.

Molecular Properties

Compound Name2-methylsulfanyl-4-propan-2-ylaniline
PubChem CID18427733
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name2-methylsulfanyl-4-propan-2-ylaniline
SMILESCSc1cc(C(C)C)ccc1N
InChIInChI=1S/C10H15NS/c1-7(2)8-4-5-9(11)10(6-8)12-3/h4-7H,11H2,1-3H3
InChIKeyXQRIJUCWNSYEEP-UHFFFAOYSA-N
XLogP3.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile
CID 116998595
4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline
CID 21327477
2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline
CID 172539577
2-(4-amino-3-methylsulfanylphenyl)butanoic acid
CID 116998585
4-chloro-2-methylsulfanylaniline;hydrochloride
CID 122360132
1-(4-amino-3-methylsulfanylphenyl)ethanone
CID 116998547
(4-amino-3-methylsulfanylphenyl)methanethiol
CID 116998535
2-methyl-5-propan-2-ylaniline;hydrochloride
CID 70565459
4-(3-aminobutyl)-2-methylsulfanylaniline
CID 116998491
4-cyclopropyl-2-methylsulfanylaniline
CID 134439022
3-bromo-4-methylsulfanyl-2-propan-2-ylaniline
CID 67572445
2-[3-(methylamino)prop-1-enyl]-4-propan-2-ylaniline
CID 169473959

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-propan-2-ylaniline?
The IUPAC name of 2-methylsulfanyl-4-propan-2-ylaniline (CID 18427733) is 2-methylsulfanyl-4-propan-2-ylaniline.
What is the SMILES notation for 2-methylsulfanyl-4-propan-2-ylaniline?
The canonical SMILES for 2-methylsulfanyl-4-propan-2-ylaniline is CSc1cc(C(C)C)ccc1N.
What is the InChIKey of 2-methylsulfanyl-4-propan-2-ylaniline?
The InChIKey is XQRIJUCWNSYEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-7(2)8-4-5-9(11)10(6-8)12-3/h4-7H,11H2,1-3H3.
What are the key properties of 2-methylsulfanyl-4-propan-2-ylaniline?
2-methylsulfanyl-4-propan-2-ylaniline has a molecular weight of 181.30 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-propan-2-ylaniline is sourced from PubChem (CID 18427733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).