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

C16H19BrO3S — CID 115381992

IUPAC4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1SC1CCOC2(CCCC2)C1
InChIInChI=1S/C16H19BrO3S/c17-11-3-4-13(15(18)19)14(9-11)21-12-5-8-20-16(10-12)6-1-2-7-16/h3-4,9,12H,1-2,5-8,10H2,(H,18,19)
InChIKeyRAHANOOKBZQQSN-UHFFFAOYSA-N
MW371.30 g/mol
LogP4.73
Rot. Bonds3

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

4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid (PubChem CID 115381992) has the molecular formula C16H19BrO3S and a molecular weight of 371.30 g/mol. Its IUPAC name is 4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
PubChem CID115381992
Molecular FormulaC16H19BrO3S
Molecular Weight371.30 g/mol
Exact Mass370.02
IUPAC Name4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1SC1CCOC2(CCCC2)C1
InChIInChI=1S/C16H19BrO3S/c17-11-3-4-13(15(18)19)14(9-11)21-12-5-8-20-16(10-12)6-1-2-7-16/h3-4,9,12H,1-2,5-8,10H2,(H,18,19)
InChIKeyRAHANOOKBZQQSN-UHFFFAOYSA-N
XLogP4.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
CID 115381939
4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid
CID 79904708
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 79905392
3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 82841899
2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid
CID 79904505
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid
CID 79905271
(5-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787252
5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline
CID 79905416
4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906154
3-chloro-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79905780
5-bromo-2-cyclohexylsulfanylbenzoic acid
CID 114896238
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906285

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid?
The IUPAC name of 4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid (CID 115381992) is 4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid is O=C(O)c1ccc(Br)cc1SC1CCOC2(CCCC2)C1.
What is the InChIKey of 4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid?
The InChIKey is RAHANOOKBZQQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3S/c17-11-3-4-13(15(18)19)14(9-11)21-12-5-8-20-16(10-12)6-1-2-7-16/h3-4,9,12H,1-2,5-8,10H2,(H,18,19).
What are the key properties of 4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid?
4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid has a molecular weight of 371.30 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid is sourced from PubChem (CID 115381992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).