1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone

C11H11NO2S — CID 116830140

IUPAC1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)c1ccc2oc(C)nc2c1
InChIInChI=1S/C11H11NO2S/c1-7-12-9-5-8(10(13)6-15-2)3-4-11(9)14-7/h3-5H,6H2,1-2H3
InChIKeyHVNVJZDKYUTZGY-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.68
Rot. Bonds3

About 1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone

1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone (PubChem CID 116830140) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone
PubChem CID116830140
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)c1ccc2oc(C)nc2c1
InChIInChI=1S/C11H11NO2S/c1-7-12-9-5-8(10(13)6-15-2)3-4-11(9)14-7/h3-5H,6H2,1-2H3
InChIKeyHVNVJZDKYUTZGY-UHFFFAOYSA-N
XLogP2.68
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone
CID 116917018
3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate
CID 116863070
(3-aminophenyl)-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 116917263
2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110399491
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde
CID 110387912
N-benzyl-N,2-dimethyl-1,3-benzoxazole-5-carboxamide
CID 110387920
2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358364
4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 82495960
N-(2,4-dichlorophenyl)-2-methyl-1,3-benzoxazole-5-carboxamide
CID 110388057
2-methyl-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-5-carboxamide
CID 110387916
1-(2-amino-1,3-benzoxazol-5-yl)propan-1-one
CID 15750383

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone?
The IUPAC name of 1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone (CID 116830140) is 1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone is CSCC(=O)c1ccc2oc(C)nc2c1.
What is the InChIKey of 1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone?
The InChIKey is HVNVJZDKYUTZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-7-12-9-5-8(10(13)6-15-2)3-4-11(9)14-7/h3-5H,6H2,1-2H3.
What are the key properties of 1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone?
1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone has a molecular weight of 221.28 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone is sourced from PubChem (CID 116830140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).