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

C12H13IO2S — CID 143797681

IUPAC2-(1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite
SMILESCC12CCC(=O)C=C1CCC2(O)C#CSI
InChIInChI=1S/C12H13IO2S/c1-11-4-3-10(14)8-9(11)2-5-12(11,15)6-7-16-13/h8,15H,2-5H2,1H3
InChIKeySNDDQPPINUMBNQ-UHFFFAOYSA-N
MW348.21 g/mol
LogP2.85
Rot. Bonds

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

2-(1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite (PubChem CID 143797681) has the molecular formula C12H13IO2S and a molecular weight of 348.21 g/mol. Its IUPAC name is 2-(1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-(1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite
PubChem CID143797681
Molecular FormulaC12H13IO2S
Molecular Weight348.21 g/mol
Exact Mass347.97
IUPAC Name2-(1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite
SMILESCC12CCC(=O)C=C1CCC2(O)C#CSI
InChIInChI=1S/C12H13IO2S/c1-11-4-3-10(14)8-9(11)2-5-12(11,15)6-7-16-13/h8,15H,2-5H2,1H3
InChIKeySNDDQPPINUMBNQ-UHFFFAOYSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-formyl-1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite
CID 143797686
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one
CID 123715840
(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
4a-hydroxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 22950908
(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123
(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-9,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 129082359
(8S,9R,10S,11R,13S,14S,17S)-9,11-dichloro-17-hydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 99573781
(8S,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 69042766
9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3387
(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 155667354
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite?
The IUPAC name of 2-(1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite (CID 143797681) is 2-(1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite.
What is the SMILES notation for 2-(1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite?
The canonical SMILES for 2-(1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite is CC12CCC(=O)C=C1CCC2(O)C#CSI.
What is the InChIKey of 2-(1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite?
The InChIKey is SNDDQPPINUMBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO2S/c1-11-4-3-10(14)8-9(11)2-5-12(11,15)6-7-16-13/h8,15H,2-5H2,1H3.
What are the key properties of 2-(1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite?
2-(1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite has a molecular weight of 348.21 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite is sourced from PubChem (CID 143797681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).