2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole

C12H15NOS — CID 10489184

IUPAC2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole
SMILESCSCC(C)(C)c1nc2ccccc2o1
InChIInChI=1S/C12H15NOS/c1-12(2,8-15-3)11-13-9-6-4-5-7-10(9)14-11/h4-7H,8H2,1-3H3
InChIKeyBPTLXYPSTLNIAV-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.47
Rot. Bonds3

About 2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole

2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole (PubChem CID 10489184) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole
PubChem CID10489184
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole
SMILESCSCC(C)(C)c1nc2ccccc2o1
InChIInChI=1S/C12H15NOS/c1-12(2,8-15-3)11-13-9-6-4-5-7-10(9)14-11/h4-7H,8H2,1-3H3
InChIKeyBPTLXYPSTLNIAV-UHFFFAOYSA-N
XLogP3.47
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole (CID 10489184) is 2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole is CSCC(C)(C)c1nc2ccccc2o1.
What is the InChIKey of 2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole?
The InChIKey is BPTLXYPSTLNIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-12(2,8-15-3)11-13-9-6-4-5-7-10(9)14-11/h4-7H,8H2,1-3H3.
What are the key properties of 2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole?
2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole has a molecular weight of 221.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 10489184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).