1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone

C13H16O2S — CID 13277863

IUPAC1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)SC(C)(C(C)C)O2
InChIInChI=1S/C13H16O2S/c1-8(2)13(4)15-11-6-5-10(9(3)14)7-12(11)16-13/h5-8H,1-4H3
InChIKeyBLNDHLPVERHSMU-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.75
Rot. Bonds2

About 1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone

1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone (PubChem CID 13277863) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone
PubChem CID13277863
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)SC(C)(C(C)C)O2
InChIInChI=1S/C13H16O2S/c1-8(2)13(4)15-11-6-5-10(9(3)14)7-12(11)16-13/h5-8H,1-4H3
InChIKeyBLNDHLPVERHSMU-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone
CID 178137541
methyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate
CID 15154819
1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone
CID 132605380
1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone
CID 13222916
1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone
CID 129383166
1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone
CID 19935487
8-acetylphenoxathiine-2-carbonitrile
CID 15661018
2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one
CID 118917694
5-acetyl-1-benzofuran-3-one
CID 23008718
6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 102064909
(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 162851495
1-[2-methyl-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3H-1-benzofuran-5-yl]ethanone
CID 44632264

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone?
The IUPAC name of 1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone (CID 13277863) is 1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone?
The canonical SMILES for 1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone is CC(=O)c1ccc2c(c1)SC(C)(C(C)C)O2.
What is the InChIKey of 1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone?
The InChIKey is BLNDHLPVERHSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-8(2)13(4)15-11-6-5-10(9(3)14)7-12(11)16-13/h5-8H,1-4H3.
What are the key properties of 1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone?
1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone has a molecular weight of 236.34 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone is sourced from PubChem (CID 13277863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).