dimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium

C11H11O2S+ — CID 102393733

IUPACdimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium
SMILESC[S+](C)c1c2cccccc-2oc1=O
InChIInChI=1S/C11H11O2S/c1-14(2)10-8-6-4-3-5-7-9(8)13-11(10)12/h3-7H,1-2H3/q+1
InChIKeyPECCLBBQVLMYIY-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.98
Rot. Bonds1

About dimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium

dimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium (PubChem CID 102393733) has the molecular formula C11H11O2S+ and a molecular weight of 207.27 g/mol. Its IUPAC name is dimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium.

Molecular Properties

Compound Namedimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium
PubChem CID102393733
Molecular FormulaC11H11O2S+
Molecular Weight207.27 g/mol
Exact Mass207.05
IUPAC Namedimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium
SMILESC[S+](C)c1c2cccccc-2oc1=O
InChIInChI=1S/C11H11O2S/c1-14(2)10-8-6-4-3-5-7-9(8)13-11(10)12/h3-7H,1-2H3/q+1
InChIKeyPECCLBBQVLMYIY-UHFFFAOYSA-N
XLogP1.98
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxocyclohepta[b]furan-3-yl)cyclohepta[b]furan-2-one
CID 102393739
3-benzoylcyclohepta[b]furan-2-one
CID 139790791
azane;2-benzofuran-1,3-dione;butane
CID 173276940
3-phenylazuleno[1,2-c]pyran-1-one
CID 165369387
benzene;bis(2-benzofuran-1,3-dione);propane
CID 157076955
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one
CID 102213867
hydron;2-propylisoindole-1,3-dione
CID 174827386
6-methyl-4,5-diphenylpyran-2-one
CID 71359580
CID 171374663
CID 171374663
benzene;2-benzofuran-1,3-dione;ethane;propane
CID 158385205
3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate
CID 85212404

Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium?
The IUPAC name of dimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium (CID 102393733) is dimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium.
What is the SMILES notation for dimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium?
The canonical SMILES for dimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium is C[S+](C)c1c2cccccc-2oc1=O.
What is the InChIKey of dimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium?
The InChIKey is PECCLBBQVLMYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11O2S/c1-14(2)10-8-6-4-3-5-7-9(8)13-11(10)12/h3-7H,1-2H3/q+1.
What are the key properties of dimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium?
dimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium has a molecular weight of 207.27 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium is sourced from PubChem (CID 102393733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).