3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid

C14H24O3S — CID 79904238

IUPAC3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SC1CCOC2(CCCCC2)C1
InChIInChI=1S/C14H24O3S/c1-11(9-13(15)16)18-12-5-8-17-14(10-12)6-3-2-4-7-14/h11-12H,2-10H2,1H3,(H,15,16)
InChIKeyRYKAURZMFIHGQV-UHFFFAOYSA-N
MW272.41 g/mol
LogP3.46
Rot. Bonds4

About 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid

3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid (PubChem CID 79904238) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid
PubChem CID79904238
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Name3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SC1CCOC2(CCCCC2)C1
InChIInChI=1S/C14H24O3S/c1-11(9-13(15)16)18-12-5-8-17-14(10-12)6-3-2-4-7-14/h11-12H,2-10H2,1H3,(H,15,16)
InChIKeyRYKAURZMFIHGQV-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)propan-1-amine
CID 79905570
2-(1-oxaspiro[5.5]undecan-4-yl)propanoic acid
CID 79901459
2-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)propan-1-ol
CID 79902946
methyl 2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)propanoate
CID 79905208
3-(6-oxaspiro[4.5]decan-9-yl)butan-2-one
CID 79893658
2-(6-oxaspiro[4.5]decan-9-yl)pentan-3-one
CID 79894342
2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone
CID 79921882
2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)propan-1-ol
CID 79901248
3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine
CID 79905431
1-oxaspiro[5.5]undecane-4-carboxylic acid
CID 79904011
1-(1-oxaspiro[5.5]undecan-4-yl)propan-2-one
CID 79894719
3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)butan-2-one
CID 79894570

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid?
The IUPAC name of 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid (CID 79904238) is 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid.
What is the SMILES notation for 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid?
The canonical SMILES for 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid is CC(CC(=O)O)SC1CCOC2(CCCCC2)C1.
What is the InChIKey of 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid?
The InChIKey is RYKAURZMFIHGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3S/c1-11(9-13(15)16)18-12-5-8-17-14(10-12)6-3-2-4-7-14/h11-12H,2-10H2,1H3,(H,15,16).
What are the key properties of 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid?
3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid has a molecular weight of 272.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid is sourced from PubChem (CID 79904238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).