4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid

C15H17BrO3S2 — CID 115381939

IUPAC4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1SC1CCOC2(CCSC2)C1
InChIInChI=1S/C15H17BrO3S2/c16-10-1-2-12(14(17)18)13(7-10)21-11-3-5-19-15(8-11)4-6-20-9-15/h1-2,7,11H,3-6,8-9H2,(H,17,18)
InChIKeyHLISQQPDLLFDHT-UHFFFAOYSA-N
MW389.34 g/mol
LogP4.29
Rot. Bonds3

About 4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid

4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid (PubChem CID 115381939) has the molecular formula C15H17BrO3S2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
PubChem CID115381939
Molecular FormulaC15H17BrO3S2
Molecular Weight389.34 g/mol
Exact Mass387.98
IUPAC Name4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1SC1CCOC2(CCSC2)C1
InChIInChI=1S/C15H17BrO3S2/c16-10-1-2-12(14(17)18)13(7-10)21-11-3-5-19-15(8-11)4-6-20-9-15/h1-2,7,11H,3-6,8-9H2,(H,17,18)
InChIKeyHLISQQPDLLFDHT-UHFFFAOYSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
CID 115381992
1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone
CID 79923079
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid
CID 79904240
1-[3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanol
CID 79922560
2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79904501
N-(4-bromophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897787
6-oxa-2-thiaspiro[4.5]decan-9-yl-(1-phenylcyclopropyl)methanone
CID 79908896
(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788211
2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid
CID 79905978
4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid
CID 79904708
3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid
CID 81445379
2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
CID 79905395

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid?
The IUPAC name of 4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid (CID 115381939) is 4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid is O=C(O)c1ccc(Br)cc1SC1CCOC2(CCSC2)C1.
What is the InChIKey of 4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid?
The InChIKey is HLISQQPDLLFDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO3S2/c16-10-1-2-12(14(17)18)13(7-10)21-11-3-5-19-15(8-11)4-6-20-9-15/h1-2,7,11H,3-6,8-9H2,(H,17,18).
What are the key properties of 4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid?
4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid has a molecular weight of 389.34 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid is sourced from PubChem (CID 115381939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).