2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline

C12H11ClN2S — CID 115555612

IUPAC2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline
SMILESCc1cc(N)c(Cl)cc1Sc1ccncc1
InChIInChI=1S/C12H11ClN2S/c1-8-6-11(14)10(13)7-12(8)16-9-2-4-15-5-3-9/h2-7H,14H2,1H3
InChIKeyHKUXUXQVIYGNLR-UHFFFAOYSA-N
MW250.75 g/mol
LogP3.78
Rot. Bonds2

About 2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline

2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline (PubChem CID 115555612) has the molecular formula C12H11ClN2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline.

Molecular Properties

Compound Name2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline
PubChem CID115555612
Molecular FormulaC12H11ClN2S
Molecular Weight250.75 g/mol
Exact Mass250.03
IUPAC Name2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline
SMILESCc1cc(N)c(Cl)cc1Sc1ccncc1
InChIInChI=1S/C12H11ClN2S/c1-8-6-11(14)10(13)7-12(8)16-9-2-4-15-5-3-9/h2-7H,14H2,1H3
InChIKeyHKUXUXQVIYGNLR-UHFFFAOYSA-N
XLogP3.78
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline
CID 113334525
2-chloro-5-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 115555574
2-chloro-4,5-dimethylaniline
CID 53416768
1-(4-chlorophenyl)sulfanyl-2,4,5-trimethylbenzene
CID 22947184
4-chloro-1-(4-chlorophenyl)sulfanyl-2-methylbenzene
CID 14223180
2-chloro-5-methyl-4-(3-pyridin-4-ylpropoxy)aniline
CID 115555280
2-chloro-5-methyl-4-pentylsulfanylaniline
CID 107747754
2-methyl-6-pyridin-4-ylsulfanylpyrimidin-4-amine
CID 80890422
4-chloro-2,5-bis(phenylsulfanyl)aniline
CID 14765109
ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
CID 107198798
5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid
CID 107198800
2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide
CID 140971858

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline?
The IUPAC name of 2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline (CID 115555612) is 2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline.
What is the SMILES notation for 2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline?
The canonical SMILES for 2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline is Cc1cc(N)c(Cl)cc1Sc1ccncc1.
What is the InChIKey of 2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline?
The InChIKey is HKUXUXQVIYGNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S/c1-8-6-11(14)10(13)7-12(8)16-9-2-4-15-5-3-9/h2-7H,14H2,1H3.
What are the key properties of 2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline?
2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline has a molecular weight of 250.75 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline is sourced from PubChem (CID 115555612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).