(6-methyl-2,3-dihydroindol-1-yl) thiohypoiodite;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione

C18H20INO4S — CID 144916122

IUPAC(6-methyl-2,3-dihydroindol-1-yl) thiohypoiodite;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione
SMILESC=C1C(=O)OC2(CCCC2)OC1=O.Cc1ccc2c(c1)N(SI)CC2
InChIInChI=1S/C9H10INS.C9H10O4/c1-7-2-3-8-4-5-11(12-10)9(8)6-7;1-6-7(10)12-9(13-8(6)11)4-2-3-5-9/h2-3,6H,4-5H2,1H3;1-5H2
InChIKeyLJJVJVOSJZTDDX-UHFFFAOYSA-N
MW473.33 g/mol
LogP4.27
Rot. Bonds1

About (6-methyl-2,3-dihydroindol-1-yl) thiohypoiodite;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione

(6-methyl-2,3-dihydroindol-1-yl) thiohypoiodite;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione (PubChem CID 144916122) has the molecular formula C18H20INO4S and a molecular weight of 473.33 g/mol. Its IUPAC name is (6-methyl-2,3-dihydroindol-1-yl) thiohypoiodite;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name(6-methyl-2,3-dihydroindol-1-yl) thiohypoiodite;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione
PubChem CID144916122
Molecular FormulaC18H20INO4S
Molecular Weight473.33 g/mol
Exact Mass473.02
IUPAC Name(6-methyl-2,3-dihydroindol-1-yl) thiohypoiodite;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione
SMILESC=C1C(=O)OC2(CCCC2)OC1=O.Cc1ccc2c(c1)N(SI)CC2
InChIInChI=1S/C9H10INS.C9H10O4/c1-7-2-3-8-4-5-11(12-10)9(8)6-7;1-6-7(10)12-9(13-8(6)11)4-2-3-5-9/h2-3,6H,4-5H2,1H3;1-5H2
InChIKeyLJJVJVOSJZTDDX-UHFFFAOYSA-N
XLogP4.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-2,3-dihydroindol-1-yl) thiohypoiodite;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione?
The IUPAC name of (6-methyl-2,3-dihydroindol-1-yl) thiohypoiodite;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione (CID 144916122) is (6-methyl-2,3-dihydroindol-1-yl) thiohypoiodite;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for (6-methyl-2,3-dihydroindol-1-yl) thiohypoiodite;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione?
The canonical SMILES for (6-methyl-2,3-dihydroindol-1-yl) thiohypoiodite;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione is C=C1C(=O)OC2(CCCC2)OC1=O.Cc1ccc2c(c1)N(SI)CC2.
What is the InChIKey of (6-methyl-2,3-dihydroindol-1-yl) thiohypoiodite;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione?
The InChIKey is LJJVJVOSJZTDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INS.C9H10O4/c1-7-2-3-8-4-5-11(12-10)9(8)6-7;1-6-7(10)12-9(13-8(6)11)4-2-3-5-9/h2-3,6H,4-5H2,1H3;1-5H2.
What are the key properties of (6-methyl-2,3-dihydroindol-1-yl) thiohypoiodite;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione?
(6-methyl-2,3-dihydroindol-1-yl) thiohypoiodite;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione has a molecular weight of 473.33 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2,3-dihydroindol-1-yl) thiohypoiodite;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 144916122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).