2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline

C15H16ClNS — CID 43350016

IUPAC2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline
SMILESCc1ccc(SCc2ccc(Cl)c(N)c2)c(C)c1
InChIInChI=1S/C15H16ClNS/c1-10-3-6-15(11(2)7-10)18-9-12-4-5-13(16)14(17)8-12/h3-8H,9,17H2,1-2H3
InChIKeyBJWOUQJMPVUHIX-UHFFFAOYSA-N
MW277.82 g/mol
LogP4.83
Rot. Bonds3

About 2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline

2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline (PubChem CID 43350016) has the molecular formula C15H16ClNS and a molecular weight of 277.82 g/mol. Its IUPAC name is 2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline
PubChem CID43350016
Molecular FormulaC15H16ClNS
Molecular Weight277.82 g/mol
Exact Mass277.07
IUPAC Name2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline
SMILESCc1ccc(SCc2ccc(Cl)c(N)c2)c(C)c1
InChIInChI=1S/C15H16ClNS/c1-10-3-6-15(11(2)7-10)18-9-12-4-5-13(16)14(17)8-12/h3-8H,9,17H2,1-2H3
InChIKeyBJWOUQJMPVUHIX-UHFFFAOYSA-N
XLogP4.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.82
LogP ≤ 54.83
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-(methylsulfanylmethyl)aniline
CID 54594216
4-chloro-3-[(4-methylphenyl)methylsulfanyl]aniline
CID 79134358
[4-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-trimethylsilane
CID 103438735
N-(3-amino-4-chlorophenyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 29298839
2-chloro-5-[(2,5-dimethylphenyl)methyl]aniline
CID 39349080
2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748811
2-(2,4-dimethylphenyl)sulfanyl-1-(4-ethylphenyl)ethanamine
CID 64619551
5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline
CID 54977783
2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]acetohydrazide
CID 105352343
2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
CID 43302719
5-[(2-amino-4-methylphenyl)sulfanylmethyl]pyridin-2-amine
CID 112655209
2-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylaniline
CID 79146565

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline?
The IUPAC name of 2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline (CID 43350016) is 2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline.
What is the SMILES notation for 2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline?
The canonical SMILES for 2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline is Cc1ccc(SCc2ccc(Cl)c(N)c2)c(C)c1.
What is the InChIKey of 2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline?
The InChIKey is BJWOUQJMPVUHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNS/c1-10-3-6-15(11(2)7-10)18-9-12-4-5-13(16)14(17)8-12/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline?
2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline has a molecular weight of 277.82 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline is sourced from PubChem (CID 43350016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).