(3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium

C9H10NO3S+ — CID 143665841

IUPAC(3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium
SMILES[H]/N=[S+]/C1=CCC2C(=O)OC(=O)C2(C)C1
InChIInChI=1S/C9H10NO3S/c1-9-4-5(14-10)2-3-6(9)7(11)13-8(9)12/h2,6,10H,3-4H2,1H3/q+1
InChIKeyVBCNYZFCLFZRIY-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.21
Rot. Bonds1

About (3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium

(3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium (PubChem CID 143665841) has the molecular formula C9H10NO3S+ and a molecular weight of 212.25 g/mol. Its IUPAC name is (3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium.

Molecular Properties

Compound Name(3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium
PubChem CID143665841
Molecular FormulaC9H10NO3S+
Molecular Weight212.25 g/mol
Exact Mass212.04
IUPAC Name(3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium
SMILES[H]/N=[S+]/C1=CCC2C(=O)OC(=O)C2(C)C1
InChIInChI=1S/C9H10NO3S/c1-9-4-5(14-10)2-3-6(9)7(11)13-8(9)12/h2,6,10H,3-4H2,1H3/q+1
InChIKeyVBCNYZFCLFZRIY-UHFFFAOYSA-N
XLogP1.21
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 95054967
3-cyclopropyl-3-methyloxolane-2,5-dione
CID 43134485
(3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione
CID 129374464
(3aS,7aR)-7a-methyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 59227492
7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol
CID 174833705
7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 144537436
[(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate
CID 15922863
7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 159271170
6-trimethylsilyloxy-3-(1-trimethylsilyloxycyclopentyl)-3,4-dihydropyran-2-one
CID 15164074
4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 87700453
3a-methyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione
CID 155454979
(1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 83813770

Frequently Asked Questions

What is the IUPAC name of (3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium?
The IUPAC name of (3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium (CID 143665841) is (3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium.
What is the SMILES notation for (3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium?
The canonical SMILES for (3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium is [H]/N=[S+]/C1=CCC2C(=O)OC(=O)C2(C)C1.
What is the InChIKey of (3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium?
The InChIKey is VBCNYZFCLFZRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NO3S/c1-9-4-5(14-10)2-3-6(9)7(11)13-8(9)12/h2,6,10H,3-4H2,1H3/q+1.
What are the key properties of (3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium?
(3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium has a molecular weight of 212.25 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium is sourced from PubChem (CID 143665841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).