2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite

C13H13IO3S — CID 143797686

IUPAC2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite
SMILESCC12CC(C=O)C(=O)C=C1CCC2(O)C#CSI
InChIInChI=1S/C13H13IO3S/c1-12-7-9(8-15)11(16)6-10(12)2-3-13(12,17)4-5-18-14/h6,8-9,17H,2-3,7H2,1H3
InChIKeyFARCNXNYZGGBSL-UHFFFAOYSA-N
MW376.22 g/mol
LogP2.28
Rot. Bonds1

About 2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite

2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite (PubChem CID 143797686) has the molecular formula C13H13IO3S and a molecular weight of 376.22 g/mol. Its IUPAC name is 2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite
PubChem CID143797686
Molecular FormulaC13H13IO3S
Molecular Weight376.22 g/mol
Exact Mass375.96
IUPAC Name2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite
SMILESCC12CC(C=O)C(=O)C=C1CCC2(O)C#CSI
InChIInChI=1S/C13H13IO3S/c1-12-7-9(8-15)11(16)6-10(12)2-3-13(12,17)4-5-18-14/h6,8-9,17H,2-3,7H2,1H3
InChIKeyFARCNXNYZGGBSL-UHFFFAOYSA-N
XLogP2.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite
CID 143797681
(8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde
CID 90691904
9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91483573
9-fluoro-2-formyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91607917
(1R,7aR)-7a-cyclopropyl-1-ethynyl-1-hydroxy-6-methoxy-2,3,6,7-tetrahydroinden-5-one
CID 88867131
CID 59809883
CID 59809883
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde
CID 79857887
SCHEMBL2077084
CID 59810282
(1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 99568462
(3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one
CID 100934720
(8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 99574481

Frequently Asked Questions

What is the IUPAC name of 2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite?
The IUPAC name of 2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite (CID 143797686) is 2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite.
What is the SMILES notation for 2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite?
The canonical SMILES for 2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite is CC12CC(C=O)C(=O)C=C1CCC2(O)C#CSI.
What is the InChIKey of 2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite?
The InChIKey is FARCNXNYZGGBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IO3S/c1-12-7-9(8-15)11(16)6-10(12)2-3-13(12,17)4-5-18-14/h6,8-9,17H,2-3,7H2,1H3.
What are the key properties of 2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite?
2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite has a molecular weight of 376.22 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite is sourced from PubChem (CID 143797686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).