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

C15H16ClNS — CID 79583400

IUPAC4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline
SMILESCc1ccc(C)c(SCc2cc(Cl)ccc2N)c1
InChIInChI=1S/C15H16ClNS/c1-10-3-4-11(2)15(7-10)18-9-12-8-13(16)5-6-14(12)17/h3-8H,9,17H2,1-2H3
InChIKeyBJALUEMCYUNNMC-UHFFFAOYSA-N
MW277.82 g/mol
LogP4.83
Rot. Bonds3

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

4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline (PubChem CID 79583400) has the molecular formula C15H16ClNS and a molecular weight of 277.82 g/mol. Its IUPAC name is 4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline
PubChem CID79583400
Molecular FormulaC15H16ClNS
Molecular Weight277.82 g/mol
Exact Mass277.07
IUPAC Name4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline
SMILESCc1ccc(C)c(SCc2cc(Cl)ccc2N)c1
InChIInChI=1S/C15H16ClNS/c1-10-3-4-11(2)15(7-10)18-9-12-8-13(16)5-6-14(12)17/h3-8H,9,17H2,1-2H3
InChIKeyBJALUEMCYUNNMC-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-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 103046816
4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 79582518
7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260346
4-chloro-2-[(2,5-dimethylphenoxy)methyl]aniline
CID 79582976
2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene
CID 60626405
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
CID 79142132
4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 79583319
2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline
CID 60652277
2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline
CID 130412250
4-chloro-2-[(2-methylphenyl)methyl]aniline
CID 105490375
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79142640
4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline
CID 79582761

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline?
The IUPAC name of 4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline (CID 79583400) is 4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline.
What is the SMILES notation for 4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline?
The canonical SMILES for 4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline is Cc1ccc(C)c(SCc2cc(Cl)ccc2N)c1.
What is the InChIKey of 4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline?
The InChIKey is BJALUEMCYUNNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNS/c1-10-3-4-11(2)15(7-10)18-9-12-8-13(16)5-6-14(12)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline?
4-chloro-2-[(2,5-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 4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline is sourced from PubChem (CID 79583400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).