2-chloro-5-(methylsulfanylmethyl)aniline

C8H10ClNS — CID 54594216

IUPAC2-chloro-5-(methylsulfanylmethyl)aniline
SMILESCSCc1ccc(Cl)c(N)c1
InChIInChI=1S/C8H10ClNS/c1-11-5-6-2-3-7(9)8(10)4-6/h2-4H,5,10H2,1H3
InChIKeyNDOJWFPFRAPRIS-UHFFFAOYSA-N
MW187.70 g/mol
LogP2.79
Rot. Bonds2

About 2-chloro-5-(methylsulfanylmethyl)aniline

2-chloro-5-(methylsulfanylmethyl)aniline (PubChem CID 54594216) has the molecular formula C8H10ClNS and a molecular weight of 187.70 g/mol. Its IUPAC name is 2-chloro-5-(methylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(methylsulfanylmethyl)aniline
PubChem CID54594216
Molecular FormulaC8H10ClNS
Molecular Weight187.70 g/mol
Exact Mass187.02
IUPAC Name2-chloro-5-(methylsulfanylmethyl)aniline
SMILESCSCc1ccc(Cl)c(N)c1
InChIInChI=1S/C8H10ClNS/c1-11-5-6-2-3-7(9)8(10)4-6/h2-4H,5,10H2,1H3
InChIKeyNDOJWFPFRAPRIS-UHFFFAOYSA-N
XLogP2.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.70
LogP ≤ 52.79
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-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748811
2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline
CID 43350016
2-chloro-5-(methoxymethyl)aniline
CID 43349916
2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline
CID 79327385
2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline
CID 43519160
2-chloro-5-(cyclopentylmethylsulfanylmethyl)aniline
CID 63119411
2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline
CID 43350014
5-benzyl-2-chloroaniline
CID 39243776
2-chloro-5-(4-ethylphenyl)aniline
CID 62909757
methyl (2R)-2-amino-3-(3-amino-4-chlorophenyl)propanoate
CID 171238207
2-chloro-5-[(3-ethylpentan-3-ylamino)methyl]aniline
CID 65041252
2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
CID 106494229

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(methylsulfanylmethyl)aniline?
The IUPAC name of 2-chloro-5-(methylsulfanylmethyl)aniline (CID 54594216) is 2-chloro-5-(methylsulfanylmethyl)aniline.
What is the SMILES notation for 2-chloro-5-(methylsulfanylmethyl)aniline?
The canonical SMILES for 2-chloro-5-(methylsulfanylmethyl)aniline is CSCc1ccc(Cl)c(N)c1.
What is the InChIKey of 2-chloro-5-(methylsulfanylmethyl)aniline?
The InChIKey is NDOJWFPFRAPRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNS/c1-11-5-6-2-3-7(9)8(10)4-6/h2-4H,5,10H2,1H3.
What are the key properties of 2-chloro-5-(methylsulfanylmethyl)aniline?
2-chloro-5-(methylsulfanylmethyl)aniline has a molecular weight of 187.70 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(methylsulfanylmethyl)aniline is sourced from PubChem (CID 54594216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).