6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one

C12H12O2S — CID 139672308

IUPAC6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one
SMILESCC(C)Cc1ccc2c(c1)C(=O)OC2=S
InChIInChI=1S/C12H12O2S/c1-7(2)5-8-3-4-9-10(6-8)11(13)14-12(9)15/h3-4,6-7H,5H2,1-2H3
InChIKeyTUPOHRGJGXQROA-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.73
Rot. Bonds2

About 6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one

6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one (PubChem CID 139672308) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one.

Molecular Properties

Compound Name6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one
PubChem CID139672308
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one
SMILESCC(C)Cc1ccc2c(c1)C(=O)OC2=S
InChIInChI=1S/C12H12O2S/c1-7(2)5-8-3-4-9-10(6-8)11(13)14-12(9)15/h3-4,6-7H,5H2,1-2H3
InChIKeyTUPOHRGJGXQROA-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,7-bis(2-methylpropyl)dibenzothiophene 5,5-dioxide
CID 138690686
4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid
CID 158718843
5-(sulfanylmethyl)-2-benzofuran-1,3-dione
CID 175344523
5-(2-methylpropyl)-1H-indole-2,3-dione
CID 13036487
5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione
CID 137483304
7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one
CID 139672267
ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 143679953
3-methyl-6-(2-methylpropyl)-2,3-dihydroinden-1-one
CID 63821918
2-(2-methylpropyl)dibenzofuran
CID 59877560
5-benzyl-2-benzofuran-1,3-dione
CID 12658460
5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one
CID 59379708
6-(2-methylpropyl)-4H-chromen-3-one
CID 159015525

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one?
The IUPAC name of 6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one (CID 139672308) is 6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one.
What is the SMILES notation for 6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one?
The canonical SMILES for 6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one is CC(C)Cc1ccc2c(c1)C(=O)OC2=S.
What is the InChIKey of 6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one?
The InChIKey is TUPOHRGJGXQROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-7(2)5-8-3-4-9-10(6-8)11(13)14-12(9)15/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one?
6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one has a molecular weight of 220.29 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one is sourced from PubChem (CID 139672308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).