5-methyl-2-prop-2-enylsulfanylaniline

C10H13NS — CID 43302273

IUPAC5-methyl-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccc(C)cc1N
InChIInChI=1S/C10H13NS/c1-3-6-12-10-5-4-8(2)7-9(10)11/h3-5,7H,1,6,11H2,2H3
InChIKeyQOCBRDBEHBGWIZ-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.86
Rot. Bonds3

About 5-methyl-2-prop-2-enylsulfanylaniline

5-methyl-2-prop-2-enylsulfanylaniline (PubChem CID 43302273) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 5-methyl-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound Name5-methyl-2-prop-2-enylsulfanylaniline
PubChem CID43302273
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name5-methyl-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccc(C)cc1N
InChIInChI=1S/C10H13NS/c1-3-6-12-10-5-4-8(2)7-9(10)11/h3-5,7H,1,6,11H2,2H3
InChIKeyQOCBRDBEHBGWIZ-UHFFFAOYSA-N
XLogP2.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Methylthio)aniline
CID 76337
2-(Isopropylthio)aniline
CID 13852720
2-(Benzylthio)aniline
CID 80616
p-Toluidine, alpha-(phenylthio)-
CID 96784
Benzenamine, 2-((4-methylphenyl)thio)-
CID 140075
2-Amino-4-(trifluoromethyl)benzenethiol
CID 88042
Benzenamine, 4-(((4-methylphenyl)thio)methyl)-
CID 96779
3-Amino-4-(methylthio)benzotrifluoride
CID 606105
2-(Ethylthio)aniline
CID 10149009
2-[(Methylsulfanyl)methyl]aniline
CID 12357487
3-Tert-butyl-6-[(2-ethylhexyl)thio]aniline
CID 10357071
4-((Methylsulfanyl)methyl)aniline
CID 287368

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-prop-2-enylsulfanylaniline?
The IUPAC name of 5-methyl-2-prop-2-enylsulfanylaniline (CID 43302273) is 5-methyl-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for 5-methyl-2-prop-2-enylsulfanylaniline?
The canonical SMILES for 5-methyl-2-prop-2-enylsulfanylaniline is C=CCSc1ccc(C)cc1N.
What is the InChIKey of 5-methyl-2-prop-2-enylsulfanylaniline?
The InChIKey is QOCBRDBEHBGWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-3-6-12-10-5-4-8(2)7-9(10)11/h3-5,7H,1,6,11H2,2H3.
What are the key properties of 5-methyl-2-prop-2-enylsulfanylaniline?
5-methyl-2-prop-2-enylsulfanylaniline has a molecular weight of 179.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 43302273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).