2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid

C13H22O4S — CID 81230785

IUPAC2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid
SMILESCC(C)(SC1CCOC2(CCOCC2)C1)C(=O)O
InChIInChI=1S/C13H22O4S/c1-12(2,11(14)15)18-10-3-6-17-13(9-10)4-7-16-8-5-13/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyQPNFBHVYAGJCIN-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.31
Rot. Bonds3

About 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid

2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid (PubChem CID 81230785) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid
PubChem CID81230785
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid
SMILESCC(C)(SC1CCOC2(CCOCC2)C1)C(=O)O
InChIInChI=1S/C13H22O4S/c1-12(2,11(14)15)18-10-3-6-17-13(9-10)4-7-16-8-5-13/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyQPNFBHVYAGJCIN-UHFFFAOYSA-N
XLogP2.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid
CID 106442856
2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutanoic acid
CID 79901467
4-methyl-1,9-dioxaspiro[5.5]undecane
CID 131067264
2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
CID 79899396
2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-2-methylpropanoic acid
CID 79893907
3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
CID 79905063
2-methyl-2-piperidin-4-ylsulfanylpropanoic acid
CID 82181281
4-(2,6-dioxaspiro[4.5]decan-9-yl)-4-methylpentan-2-one
CID 79923487
1-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)propan-2-amine
CID 79905784
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 79911996
3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid
CID 81009039
2-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-methylbutan-2-ol
CID 79899451

Frequently Asked Questions

What is the IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid (CID 81230785) is 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid is CC(C)(SC1CCOC2(CCOCC2)C1)C(=O)O.
What is the InChIKey of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid?
The InChIKey is QPNFBHVYAGJCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-12(2,11(14)15)18-10-3-6-17-13(9-10)4-7-16-8-5-13/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid?
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid has a molecular weight of 274.38 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 81230785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).