3-butan-2-ylsulfanylthiolane-3-carboxylic acid

C9H16O2S2 — CID 82238790

IUPAC3-butan-2-ylsulfanylthiolane-3-carboxylic acid
SMILESCCC(C)SC1(C(=O)O)CCSC1
InChIInChI=1S/C9H16O2S2/c1-3-7(2)13-9(8(10)11)4-5-12-6-9/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyFZABMNHROBIXSH-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.48
Rot. Bonds4

About 3-butan-2-ylsulfanylthiolane-3-carboxylic acid

3-butan-2-ylsulfanylthiolane-3-carboxylic acid (PubChem CID 82238790) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-butan-2-ylsulfanylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-butan-2-ylsulfanylthiolane-3-carboxylic acid
PubChem CID82238790
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name3-butan-2-ylsulfanylthiolane-3-carboxylic acid
SMILESCCC(C)SC1(C(=O)O)CCSC1
InChIInChI=1S/C9H16O2S2/c1-3-7(2)13-9(8(10)11)4-5-12-6-9/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyFZABMNHROBIXSH-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfanylthiolane-3-carboxylic acid?
The IUPAC name of 3-butan-2-ylsulfanylthiolane-3-carboxylic acid (CID 82238790) is 3-butan-2-ylsulfanylthiolane-3-carboxylic acid.
What is the SMILES notation for 3-butan-2-ylsulfanylthiolane-3-carboxylic acid?
The canonical SMILES for 3-butan-2-ylsulfanylthiolane-3-carboxylic acid is CCC(C)SC1(C(=O)O)CCSC1.
What is the InChIKey of 3-butan-2-ylsulfanylthiolane-3-carboxylic acid?
The InChIKey is FZABMNHROBIXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-3-7(2)13-9(8(10)11)4-5-12-6-9/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 3-butan-2-ylsulfanylthiolane-3-carboxylic acid?
3-butan-2-ylsulfanylthiolane-3-carboxylic acid has a molecular weight of 220.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfanylthiolane-3-carboxylic acid is sourced from PubChem (CID 82238790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).