8-[(4-bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane

C15H18BrFO2S — CID 146381254

IUPAC8-[(4-bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESFc1cc(SCC2CCC3(CC2)OCCO3)ccc1Br
InChIInChI=1S/C15H18BrFO2S/c16-13-2-1-12(9-14(13)17)20-10-11-3-5-15(6-4-11)18-7-8-19-15/h1-2,9,11H,3-8,10H2
InChIKeySHZCHAAUVITJEV-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.61
Rot. Bonds3

About 8-[(4-bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane

8-[(4-bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 146381254) has the molecular formula C15H18BrFO2S and a molecular weight of 361.28 g/mol. Its IUPAC name is 8-[(4-bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(4-bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
PubChem CID146381254
Molecular FormulaC15H18BrFO2S
Molecular Weight361.28 g/mol
Exact Mass360.02
IUPAC Name8-[(4-bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESFc1cc(SCC2CCC3(CC2)OCCO3)ccc1Br
InChIInChI=1S/C15H18BrFO2S/c16-13-2-1-12(9-14(13)17)20-10-11-3-5-15(6-4-11)18-7-8-19-15/h1-2,9,11H,3-8,10H2
InChIKeySHZCHAAUVITJEV-UHFFFAOYSA-N
XLogP4.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-[[4-Bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146380782
8-[[4-Bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397646
8-[(4-Bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397700
(7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
CID 91146571
(7R)-7-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 91297513
8-[(4-Bromo-3-chlorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146380826
8-(((4-Bromophenyl)thio)methyl)-1,4-dioxaspiro[4.5]decane
CID 146380987
8-(((4-Bromophenyl)sulfonyl)methyl)-1,4-dioxaspiro[4.5]decane
CID 146397631
1-Bromo-4-[(4-methoxycyclohexyl)methylsulfanyl]benzene
CID 156339938
8-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
CID 167321807
8-(4-Bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane
CID 171786956

Frequently Asked Questions

What is the IUPAC name of 8-[(4-bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[(4-bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane (CID 146381254) is 8-[(4-bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[(4-bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[(4-bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane is Fc1cc(SCC2CCC3(CC2)OCCO3)ccc1Br.
What is the InChIKey of 8-[(4-bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is SHZCHAAUVITJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO2S/c16-13-2-1-12(9-14(13)17)20-10-11-3-5-15(6-4-11)18-7-8-19-15/h1-2,9,11H,3-8,10H2.
What are the key properties of 8-[(4-bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
8-[(4-bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 361.28 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 146381254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).