5-chloro-2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole

C9H10ClNOS2 — CID 71417327

IUPAC5-chloro-2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole
SMILESCSC1(SC)Nc2cc(Cl)ccc2O1
InChIInChI=1S/C9H10ClNOS2/c1-13-9(14-2)11-7-5-6(10)3-4-8(7)12-9/h3-5,11H,1-2H3
InChIKeyHAVLHNHUZNBJPJ-UHFFFAOYSA-N
MW247.77 g/mol
LogP3.48
Rot. Bonds2

About 5-chloro-2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole

5-chloro-2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole (PubChem CID 71417327) has the molecular formula C9H10ClNOS2 and a molecular weight of 247.77 g/mol. Its IUPAC name is 5-chloro-2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole
PubChem CID71417327
Molecular FormulaC9H10ClNOS2
Molecular Weight247.77 g/mol
Exact Mass246.99
IUPAC Name5-chloro-2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole
SMILESCSC1(SC)Nc2cc(Cl)ccc2O1
InChIInChI=1S/C9H10ClNOS2/c1-13-9(14-2)11-7-5-6(10)3-4-8(7)12-9/h3-5,11H,1-2H3
InChIKeyHAVLHNHUZNBJPJ-UHFFFAOYSA-N
XLogP3.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole?
The IUPAC name of 5-chloro-2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole (CID 71417327) is 5-chloro-2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole is CSC1(SC)Nc2cc(Cl)ccc2O1.
What is the InChIKey of 5-chloro-2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole?
The InChIKey is HAVLHNHUZNBJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNOS2/c1-13-9(14-2)11-7-5-6(10)3-4-8(7)12-9/h3-5,11H,1-2H3.
What are the key properties of 5-chloro-2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole?
5-chloro-2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole has a molecular weight of 247.77 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole is sourced from PubChem (CID 71417327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).