2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid

C12H20O4S — CID 105352975

IUPAC2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid
SMILESCCC(SCC1COC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C12H20O4S/c1-2-10(11(13)14)17-8-9-7-15-12(16-9)5-3-4-6-12/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeySULYVRRYTDMOKL-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.27
Rot. Bonds5

About 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid

2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid (PubChem CID 105352975) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid
PubChem CID105352975
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid
SMILESCCC(SCC1COC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C12H20O4S/c1-2-10(11(13)14)17-8-9-7-15-12(16-9)5-3-4-6-12/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeySULYVRRYTDMOKL-UHFFFAOYSA-N
XLogP2.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-2-methylpropanoic acid
CID 169829840
2-(2-Methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one
CID 176555225
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid
CID 43169802
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid
CID 43352451
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid
CID 43352504
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid
CID 64915696
2-[1-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65443092
Methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoate
CID 66114442
Methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate
CID 66116192
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-1-ol
CID 66137500
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid
CID 66138265
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid
CID 81228739

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid?
The IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid (CID 105352975) is 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid is CCC(SCC1COC2(CCCC2)O1)C(=O)O.
What is the InChIKey of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid?
The InChIKey is SULYVRRYTDMOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-2-10(11(13)14)17-8-9-7-15-12(16-9)5-3-4-6-12/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid?
2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid has a molecular weight of 260.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 105352975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).