2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline

C10H12ClNS — CID 43302796

IUPAC2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline
SMILESC=C(Cl)CSc1ccc(C)cc1N
InChIInChI=1S/C10H12ClNS/c1-7-3-4-10(9(12)5-7)13-6-8(2)11/h3-5H,2,6,12H2,1H3
InChIKeyXATAQQCTOYVXFN-UHFFFAOYSA-N
MW213.73 g/mol
LogP3.42
Rot. Bonds3

About 2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline

2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline (PubChem CID 43302796) has the molecular formula C10H12ClNS and a molecular weight of 213.73 g/mol. Its IUPAC name is 2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline.

Molecular Properties

Compound Name2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline
PubChem CID43302796
Molecular FormulaC10H12ClNS
Molecular Weight213.73 g/mol
Exact Mass213.04
IUPAC Name2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline
SMILESC=C(Cl)CSc1ccc(C)cc1N
InChIInChI=1S/C10H12ClNS/c1-7-3-4-10(9(12)5-7)13-6-8(2)11/h3-5H,2,6,12H2,1H3
InChIKeyXATAQQCTOYVXFN-UHFFFAOYSA-N
XLogP3.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.73
LogP ≤ 53.42
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-(Isopropylthio)aniline
CID 13852720
2-(Benzylthio)aniline
CID 80616
Benzenamine, 2-((4-methylphenyl)thio)-
CID 140075
2-[(2-Chlorobenzyl)thio]aniline
CID 2818593
Benzenamine, 4-(((4-methylphenyl)thio)methyl)-
CID 96779
3-Amino-4-(methylthio)benzotrifluoride
CID 606105
2-(Ethylthio)aniline
CID 10149009
3-Tert-butyl-6-[(2-ethylhexyl)thio]aniline
CID 10357071
2-(2-Aminomethyl-phenylsulfanyl)-5-methyl-phenylamine
CID 11276613
2-Amino-4-methylbenzene-1-thiol
CID 12199295
2-((2,4-Dimethylphenyl)sulfanyl)aniline
CID 28401573
2-(Methylsulfonyl)-5-(trifluoromethyl)aniline
CID 2782732

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline?
The IUPAC name of 2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline (CID 43302796) is 2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline.
What is the SMILES notation for 2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline?
The canonical SMILES for 2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline is C=C(Cl)CSc1ccc(C)cc1N.
What is the InChIKey of 2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline?
The InChIKey is XATAQQCTOYVXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNS/c1-7-3-4-10(9(12)5-7)13-6-8(2)11/h3-5H,2,6,12H2,1H3.
What are the key properties of 2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline?
2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline has a molecular weight of 213.73 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline is sourced from PubChem (CID 43302796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).