7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one

C11H10O2S — CID 139672267

IUPAC7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one
SMILESCC(C)c1cccc2c1C(=O)OC2=S
InChIInChI=1S/C11H10O2S/c1-6(2)7-4-3-5-8-9(7)10(12)13-11(8)14/h3-6H,1-2H3
InChIKeyCGDVVGWEMMSXFP-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.66
Rot. Bonds1

About 7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one

7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one (PubChem CID 139672267) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one.

Molecular Properties

Compound Name7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one
PubChem CID139672267
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one
SMILESCC(C)c1cccc2c1C(=O)OC2=S
InChIInChI=1S/C11H10O2S/c1-6(2)7-4-3-5-8-9(7)10(12)13-11(8)14/h3-6H,1-2H3
InChIKeyCGDVVGWEMMSXFP-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.66
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

[2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]phosphane
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6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione
CID 121012385
1,2-diphenyl-3-propan-2-ylbenzene
CID 20568657
6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one
CID 139672308
5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 118656628
CID 162414945
CID 162414945
CID 174063140
CID 174063140
2-[2-propan-2-yl-6-(2-propan-2-ylphenyl)phenyl]furan
CID 101485529
7-propan-2-yl-2,3-dihydroinden-1-one
CID 45096604
3-amino-7-propan-2-yl-2,3-dihydroinden-1-one
CID 130040004
piperidine-2,6-dione;4-propan-2-ylisoindole-1,3-dione
CID 155707467

Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one?
The IUPAC name of 7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one (CID 139672267) is 7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one.
What is the SMILES notation for 7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one?
The canonical SMILES for 7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one is CC(C)c1cccc2c1C(=O)OC2=S.
What is the InChIKey of 7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one?
The InChIKey is CGDVVGWEMMSXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c1-6(2)7-4-3-5-8-9(7)10(12)13-11(8)14/h3-6H,1-2H3.
What are the key properties of 7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one?
7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one has a molecular weight of 206.27 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one is sourced from PubChem (CID 139672267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).