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

C9H11NOS2 — CID 71417328

IUPAC2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole
SMILESCSC1(SC)Nc2ccccc2O1
InChIInChI=1S/C9H11NOS2/c1-12-9(13-2)10-7-5-3-4-6-8(7)11-9/h3-6,10H,1-2H3
InChIKeyUITFBMYKBIBVGM-UHFFFAOYSA-N
MW213.33 g/mol
LogP2.83
Rot. Bonds2

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

2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole (PubChem CID 71417328) has the molecular formula C9H11NOS2 and a molecular weight of 213.33 g/mol. Its IUPAC name is 2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole.

Molecular Properties

Compound Name2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole
PubChem CID71417328
Molecular FormulaC9H11NOS2
Molecular Weight213.33 g/mol
Exact Mass213.03
IUPAC Name2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole
SMILESCSC1(SC)Nc2ccccc2O1
InChIInChI=1S/C9H11NOS2/c1-12-9(13-2)10-7-5-3-4-6-8(7)11-9/h3-6,10H,1-2H3
InChIKeyUITFBMYKBIBVGM-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 52.83
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 2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole?
The IUPAC name of 2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole (CID 71417328) is 2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole.
What is the SMILES notation for 2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole?
The canonical SMILES for 2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole is CSC1(SC)Nc2ccccc2O1.
What is the InChIKey of 2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole?
The InChIKey is UITFBMYKBIBVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS2/c1-12-9(13-2)10-7-5-3-4-6-8(7)11-9/h3-6,10H,1-2H3.
What are the key properties of 2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole?
2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole has a molecular weight of 213.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(methylsulfanyl)-3H-1,3-benzoxazole is sourced from PubChem (CID 71417328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).