4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline

C12H13ClN2OS — CID 79527782

IUPAC4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline
SMILESCc1noc(C)c1CSc1cc(Cl)ccc1N
InChIInChI=1S/C12H13ClN2OS/c1-7-10(8(2)16-15-7)6-17-12-5-9(13)3-4-11(12)14/h3-5H,6,14H2,1-2H3
InChIKeyQTAMCOTVVQGMIW-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.82
Rot. Bonds3

About 4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline

4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline (PubChem CID 79527782) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline
PubChem CID79527782
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline
SMILESCc1noc(C)c1CSc1cc(Cl)ccc1N
InChIInChI=1S/C12H13ClN2OS/c1-7-10(8(2)16-15-7)6-17-12-5-9(13)3-4-11(12)14/h3-5H,6,14H2,1-2H3
InChIKeyQTAMCOTVVQGMIW-UHFFFAOYSA-N
XLogP3.82
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
CID 79527797
4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 79527905
4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79528473
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 7570115
4-chloro-2-(furan-2-ylmethylsulfanyl)aniline
CID 79528052
4-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 112785367
4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79528047
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 103046816
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyrazin-2-amine
CID 106678730
4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79528483
4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]aniline
CID 79527791
2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline
CID 79527886

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline (CID 79527782) is 4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline is Cc1noc(C)c1CSc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline?
The InChIKey is QTAMCOTVVQGMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-7-10(8(2)16-15-7)6-17-12-5-9(13)3-4-11(12)14/h3-5H,6,14H2,1-2H3.
What are the key properties of 4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline?
4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline has a molecular weight of 268.77 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79527782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).