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

C15H18BrClO2S — CID 146380826

IUPAC8-[(4-bromo-3-chlorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESClc1cc(SCC2CCC3(CC2)OCCO3)ccc1Br
InChIInChI=1S/C15H18BrClO2S/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
InChIKeyJUYGQSYDIHIYIQ-UHFFFAOYSA-N
MW377.73 g/mol
LogP5.13
Rot. Bonds3

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

8-[(4-bromo-3-chlorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 146380826) has the molecular formula C15H18BrClO2S and a molecular weight of 377.73 g/mol. Its IUPAC name is 8-[(4-bromo-3-chlorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(4-bromo-3-chlorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
PubChem CID146380826
Molecular FormulaC15H18BrClO2S
Molecular Weight377.73 g/mol
Exact Mass375.99
IUPAC Name8-[(4-bromo-3-chlorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESClc1cc(SCC2CCC3(CC2)OCCO3)ccc1Br
InChIInChI=1S/C15H18BrClO2S/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
InChIKeyJUYGQSYDIHIYIQ-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.73
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-bromo-3-chlorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[(4-bromo-3-chlorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane (CID 146380826) is 8-[(4-bromo-3-chlorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[(4-bromo-3-chlorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[(4-bromo-3-chlorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane is Clc1cc(SCC2CCC3(CC2)OCCO3)ccc1Br.
What is the InChIKey of 8-[(4-bromo-3-chlorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is JUYGQSYDIHIYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClO2S/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-chlorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
8-[(4-bromo-3-chlorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 377.73 g/mol, XLogP of 5.13, 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-chlorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 146380826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).