(3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

C15H17IO2S — CID 115788182

IUPAC(3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
SMILESO=C(c1cccc(I)c1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H17IO2S/c16-13-3-1-2-11(8-13)14(17)12-4-6-18-15(9-12)5-7-19-10-15/h1-3,8,12H,4-7,9-10H2
InChIKeyGHOVIQJRYQKEDZ-UHFFFAOYSA-N
MW388.27 g/mol
LogP3.78
Rot. Bonds2

About (3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

(3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (PubChem CID 115788182) has the molecular formula C15H17IO2S and a molecular weight of 388.27 g/mol. Its IUPAC name is (3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name(3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
PubChem CID115788182
Molecular FormulaC15H17IO2S
Molecular Weight388.27 g/mol
Exact Mass388.00
IUPAC Name(3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
SMILESO=C(c1cccc(I)c1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H17IO2S/c16-13-3-1-2-11(8-13)14(17)12-4-6-18-15(9-12)5-7-19-10-15/h1-3,8,12H,4-7,9-10H2
InChIKeyGHOVIQJRYQKEDZ-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

furan-3-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921246
6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone
CID 102923198
(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 81494502
(4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787374
(3-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79912890
(3-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79913116
(4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79912433
(2,6-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788319
1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788238
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 106754728
(4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 116581898
6-oxa-2-thiaspiro[4.5]decan-9-yl-(1-phenylcyclopropyl)methanone
CID 79908896

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of (3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (CID 115788182) is (3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for (3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for (3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is O=C(c1cccc(I)c1)C1CCOC2(CCSC2)C1.
What is the InChIKey of (3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The InChIKey is GHOVIQJRYQKEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IO2S/c16-13-3-1-2-11(8-13)14(17)12-4-6-18-15(9-12)5-7-19-10-15/h1-3,8,12H,4-7,9-10H2.
What are the key properties of (3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
(3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone has a molecular weight of 388.27 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 115788182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).