4-chloro-2-methylsulfanylaniline;hydrochloride

C7H9Cl2NS — CID 122360132

IUPAC4-chloro-2-methylsulfanylaniline;hydrochloride
SMILESCSc1cc(Cl)ccc1N.Cl
InChIInChI=1S/C7H8ClNS.ClH/c1-10-7-4-5(8)2-3-6(7)9;/h2-4H,9H2,1H3;1H
InChIKeyIQANFZNOIKTJOP-UHFFFAOYSA-N
MW210.13 g/mol
LogP3.07
Rot. Bonds1

About 4-chloro-2-methylsulfanylaniline;hydrochloride

4-chloro-2-methylsulfanylaniline;hydrochloride (PubChem CID 122360132) has the molecular formula C7H9Cl2NS and a molecular weight of 210.13 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanylaniline;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-methylsulfanylaniline;hydrochloride
PubChem CID122360132
Molecular FormulaC7H9Cl2NS
Molecular Weight210.13 g/mol
Exact Mass208.98
IUPAC Name4-chloro-2-methylsulfanylaniline;hydrochloride
SMILESCSc1cc(Cl)ccc1N.Cl
InChIInChI=1S/C7H8ClNS.ClH/c1-10-7-4-5(8)2-3-6(7)9;/h2-4H,9H2,1H3;1H
InChIKeyIQANFZNOIKTJOP-UHFFFAOYSA-N
XLogP3.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.13
LogP ≤ 53.07
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

4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline
CID 21327477
4-chloro-2-methylsulfanylphenol
CID 13199339
4-chloro-1-methyl-2-methylsulfanylbenzene;ethane
CID 177366808
4-chloro-2-(1-phenylethylsulfanyl)aniline
CID 79528407
4-chloro-2-(3,4-difluorophenyl)sulfanylaniline
CID 113315968
2-[bis(methylsulfanyl)methyl]-5-chloroaniline
CID 13465657
4-chloro-2-(2-methylphenyl)sulfanylaniline
CID 115469527
5-chloro-2-fluoro-3-methylsulfanylaniline
CID 83410374
2-methylsulfanyl-4-propan-2-ylaniline
CID 18427733
4-cyclopropyl-2-methylsulfanylaniline
CID 134439022
(5-chloro-2-methylsulfanylphenyl)hydrazine;hydrochloride
CID 69183681
4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline
CID 79528297

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanylaniline;hydrochloride?
The IUPAC name of 4-chloro-2-methylsulfanylaniline;hydrochloride (CID 122360132) is 4-chloro-2-methylsulfanylaniline;hydrochloride.
What is the SMILES notation for 4-chloro-2-methylsulfanylaniline;hydrochloride?
The canonical SMILES for 4-chloro-2-methylsulfanylaniline;hydrochloride is CSc1cc(Cl)ccc1N.Cl.
What is the InChIKey of 4-chloro-2-methylsulfanylaniline;hydrochloride?
The InChIKey is IQANFZNOIKTJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNS.ClH/c1-10-7-4-5(8)2-3-6(7)9;/h2-4H,9H2,1H3;1H.
What are the key properties of 4-chloro-2-methylsulfanylaniline;hydrochloride?
4-chloro-2-methylsulfanylaniline;hydrochloride has a molecular weight of 210.13 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanylaniline;hydrochloride is sourced from PubChem (CID 122360132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).