5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole

C14H8Cl3NO2S — CID 165390740

IUPAC5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole
SMILESO=S(Cc1ccc(Cl)cc1)c1nc2cc(Cl)c(Cl)cc2o1
InChIInChI=1S/C14H8Cl3NO2S/c15-9-3-1-8(2-4-9)7-21(19)14-18-12-5-10(16)11(17)6-13(12)20-14/h1-6H,7H2
InChIKeyQMHPTJIYGUAXKF-UHFFFAOYSA-N
MW360.65 g/mol
LogP5.10
Rot. Bonds3

About 5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole

5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole (PubChem CID 165390740) has the molecular formula C14H8Cl3NO2S and a molecular weight of 360.65 g/mol. Its IUPAC name is 5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole
PubChem CID165390740
Molecular FormulaC14H8Cl3NO2S
Molecular Weight360.65 g/mol
Exact Mass358.93
IUPAC Name5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole
SMILESO=S(Cc1ccc(Cl)cc1)c1nc2cc(Cl)c(Cl)cc2o1
InChIInChI=1S/C14H8Cl3NO2S/c15-9-3-1-8(2-4-9)7-21(19)14-18-12-5-10(16)11(17)6-13(12)20-14/h1-6H,7H2
InChIKeyQMHPTJIYGUAXKF-UHFFFAOYSA-N
XLogP5.10
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.65
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
CID 163212024
2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 65321598
2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61368276
2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine
CID 61367875
2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide
CID 170563630
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61496646
5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
CID 165390655
2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 115984133
2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 102619649
2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 61367490
2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61367513
1-chloro-4-[(4-iodophenyl)sulfinylmethyl]benzene
CID 154124087

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole?
The IUPAC name of 5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole (CID 165390740) is 5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole.
What is the SMILES notation for 5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole?
The canonical SMILES for 5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole is O=S(Cc1ccc(Cl)cc1)c1nc2cc(Cl)c(Cl)cc2o1.
What is the InChIKey of 5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole?
The InChIKey is QMHPTJIYGUAXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3NO2S/c15-9-3-1-8(2-4-9)7-21(19)14-18-12-5-10(16)11(17)6-13(12)20-14/h1-6H,7H2.
What are the key properties of 5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole?
5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole has a molecular weight of 360.65 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole is sourced from PubChem (CID 165390740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).