2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone

C16H19ClO2S — CID 79913122

IUPAC2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H19ClO2S/c17-14-3-1-12(2-4-14)9-15(18)13-5-7-19-16(10-13)6-8-20-11-16/h1-4,13H,5-11H2
InChIKeyOENVJKSSTSZRNP-UHFFFAOYSA-N
MW310.85 g/mol
LogP3.75
Rot. Bonds3

About 2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone

2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone (PubChem CID 79913122) has the molecular formula C16H19ClO2S and a molecular weight of 310.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
PubChem CID79913122
Molecular FormulaC16H19ClO2S
Molecular Weight310.85 g/mol
Exact Mass310.08
IUPAC Name2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H19ClO2S/c17-14-3-1-12(2-4-14)9-15(18)13-5-7-19-16(10-13)6-8-20-11-16/h1-4,13H,5-11H2
InChIKeyOENVJKSSTSZRNP-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921860
2-(3,4-difluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 115783947
2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
CID 79909425
1-(1-oxaspiro[5.5]undecan-4-yl)-2-phenylethanone
CID 79912329
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone
CID 79921686
2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 116549498
2-cyclohexylidene-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
CID 103457971
1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one
CID 115495256
2-(4-chlorophenyl)-1-cyclobutylethanone
CID 61077692
6-oxa-2-thiaspiro[4.5]decan-9-yl-(1-phenylcyclopropyl)methanone
CID 79908896
4-amino-4-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-1-one
CID 116571485
(2,4-difluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79922329

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone (CID 79913122) is 2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone is O=C(Cc1ccc(Cl)cc1)C1CCOC2(CCSC2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone?
The InChIKey is OENVJKSSTSZRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO2S/c17-14-3-1-12(2-4-14)9-15(18)13-5-7-19-16(10-13)6-8-20-11-16/h1-4,13H,5-11H2.
What are the key properties of 2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone?
2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone has a molecular weight of 310.85 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone is sourced from PubChem (CID 79913122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).