2-(oxolan-3-ylsulfanyl)butanoic acid

C8H14O3S — CID 105352660

IUPAC2-(oxolan-3-ylsulfanyl)butanoic acid
SMILESCCC(SC1CCOC1)C(=O)O
InChIInChI=1S/C8H14O3S/c1-2-7(8(9)10)12-6-3-4-11-5-6/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyIIIVQVBRBIDOSV-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.37
Rot. Bonds4

About 2-(oxolan-3-ylsulfanyl)butanoic acid

2-(oxolan-3-ylsulfanyl)butanoic acid (PubChem CID 105352660) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 2-(oxolan-3-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(oxolan-3-ylsulfanyl)butanoic acid
PubChem CID105352660
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name2-(oxolan-3-ylsulfanyl)butanoic acid
SMILESCCC(SC1CCOC1)C(=O)O
InChIInChI=1S/C8H14O3S/c1-2-7(8(9)10)12-6-3-4-11-5-6/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyIIIVQVBRBIDOSV-UHFFFAOYSA-N
XLogP1.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid
CID 105353106
N'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide
CID 76980179
methyl 2-(oxan-4-ylsulfanyl)hexanoate
CID 115766569
2-(oxolan-3-ylmethylamino)butanoic acid
CID 64668954
2-(oxan-3-yl)butanoic acid
CID 82411862
2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 62823323
2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid
CID 105352822
2-[hydroxy(oxan-3-yl)methyl]butanoic acid
CID 63740789
3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
CID 103973494
(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 63705569
2-(oxolan-3-ylamino)pentanoic acid
CID 63557369
2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid
CID 102896297

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-3-ylsulfanyl)butanoic acid?
The IUPAC name of 2-(oxolan-3-ylsulfanyl)butanoic acid (CID 105352660) is 2-(oxolan-3-ylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(oxolan-3-ylsulfanyl)butanoic acid?
The canonical SMILES for 2-(oxolan-3-ylsulfanyl)butanoic acid is CCC(SC1CCOC1)C(=O)O.
What is the InChIKey of 2-(oxolan-3-ylsulfanyl)butanoic acid?
The InChIKey is IIIVQVBRBIDOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-2-7(8(9)10)12-6-3-4-11-5-6/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-(oxolan-3-ylsulfanyl)butanoic acid?
2-(oxolan-3-ylsulfanyl)butanoic acid has a molecular weight of 190.26 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-ylsulfanyl)butanoic acid is sourced from PubChem (CID 105352660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).