(4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

C15H16ClFO2S — CID 79921860

IUPAC(4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
SMILESO=C(c1ccc(Cl)cc1F)C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H16ClFO2S/c16-11-1-2-12(13(17)7-11)14(18)10-3-5-19-15(8-10)4-6-20-9-15/h1-2,7,10H,3-6,8-9H2
InChIKeyDBNPCNXPEPQRSO-UHFFFAOYSA-N
MW314.81 g/mol
LogP3.96
Rot. Bonds2

About (4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

(4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (PubChem CID 79921860) has the molecular formula C15H16ClFO2S and a molecular weight of 314.81 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
PubChem CID79921860
Molecular FormulaC15H16ClFO2S
Molecular Weight314.81 g/mol
Exact Mass314.05
IUPAC Name(4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
SMILESO=C(c1ccc(Cl)cc1F)C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H16ClFO2S/c16-11-1-2-12(13(17)7-11)14(18)10-3-5-19-15(8-10)4-6-20-9-15/h1-2,7,10H,3-6,8-9H2
InChIKeyDBNPCNXPEPQRSO-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-difluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79922329
(2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 81299046
(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788211
(5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 114885073
(2-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79920949
(2,4-dichlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787260
2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
CID 79913122
(2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787768
furan-3-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921246
(4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79912433
(2,5-difluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79921615
(2,6-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788319

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of (4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (CID 79921860) is (4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for (4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for (4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is O=C(c1ccc(Cl)cc1F)C1CCOC2(CCSC2)C1.
What is the InChIKey of (4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The InChIKey is DBNPCNXPEPQRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFO2S/c16-11-1-2-12(13(17)7-11)14(18)10-3-5-19-15(8-10)4-6-20-9-15/h1-2,7,10H,3-6,8-9H2.
What are the key properties of (4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
(4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone has a molecular weight of 314.81 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 79921860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).