6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol

C15H17F3O2S — CID 115823440

IUPAC6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol
SMILESOC(c1ccc(F)c(F)c1F)C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H17F3O2S/c16-11-2-1-10(12(17)13(11)18)14(19)9-3-5-20-15(7-9)4-6-21-8-15/h1-2,9,14,19H,3-8H2
InChIKeyANEJCJAYTOBCTP-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.44
Rot. Bonds2

About 6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol

6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol (PubChem CID 115823440) has the molecular formula C15H17F3O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol.

Molecular Properties

Compound Name6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol
PubChem CID115823440
Molecular FormulaC15H17F3O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol
SMILESOC(c1ccc(F)c(F)c1F)C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H17F3O2S/c16-11-2-1-10(12(17)13(11)18)14(19)9-3-5-20-15(7-9)4-6-21-8-15/h1-2,9,14,19H,3-8H2
InChIKeyANEJCJAYTOBCTP-UHFFFAOYSA-N
XLogP3.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 115823530
(4-bromo-2,6-difluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 115823429
(2-methylfuran-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 113453316
(2-cyclopropylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79971399
(3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79912808
6-oxa-2-thiaspiro[4.5]decan-9-yl(thiophen-3-yl)methanol
CID 79900946
(5-chlorofuran-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 106693916
(2-ethoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79900352
(2-methoxy-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 115823502
(3,4-dichlorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79899757
(5-chlorothiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79913942
[(4-bromo-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 105280900

Frequently Asked Questions

What is the IUPAC name of 6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol?
The IUPAC name of 6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol (CID 115823440) is 6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol.
What is the SMILES notation for 6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol?
The canonical SMILES for 6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol is OC(c1ccc(F)c(F)c1F)C1CCOC2(CCSC2)C1.
What is the InChIKey of 6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol?
The InChIKey is ANEJCJAYTOBCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O2S/c16-11-2-1-10(12(17)13(11)18)14(19)9-3-5-20-15(7-9)4-6-21-8-15/h1-2,9,14,19H,3-8H2.
What are the key properties of 6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol?
6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol has a molecular weight of 318.36 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol is sourced from PubChem (CID 115823440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).