cyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate

C13H24O5S — CID 123117592

IUPACcyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate
SMILESCCC(C(=O)OC1CCCCC1)S(=O)CC(O)CO
InChIInChI=1S/C13H24O5S/c1-2-12(19(17)9-10(15)8-14)13(16)18-11-6-4-3-5-7-11/h10-12,14-15H,2-9H2,1H3
InChIKeyYKJKZMZJQHGAJI-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.74
Rot. Bonds7

About cyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate

cyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate (PubChem CID 123117592) has the molecular formula C13H24O5S and a molecular weight of 292.40 g/mol. Its IUPAC name is cyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate.

Molecular Properties

Compound Namecyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate
PubChem CID123117592
Molecular FormulaC13H24O5S
Molecular Weight292.40 g/mol
Exact Mass292.13
IUPAC Namecyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate
SMILESCCC(C(=O)OC1CCCCC1)S(=O)CC(O)CO
InChIInChI=1S/C13H24O5S/c1-2-12(19(17)9-10(15)8-14)13(16)18-11-6-4-3-5-7-11/h10-12,14-15H,2-9H2,1H3
InChIKeyYKJKZMZJQHGAJI-UHFFFAOYSA-N
XLogP0.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate?
The IUPAC name of cyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate (CID 123117592) is cyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate.
What is the SMILES notation for cyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate?
The canonical SMILES for cyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate is CCC(C(=O)OC1CCCCC1)S(=O)CC(O)CO.
What is the InChIKey of cyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate?
The InChIKey is YKJKZMZJQHGAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5S/c1-2-12(19(17)9-10(15)8-14)13(16)18-11-6-4-3-5-7-11/h10-12,14-15H,2-9H2,1H3.
What are the key properties of cyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate?
cyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate has a molecular weight of 292.40 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate is sourced from PubChem (CID 123117592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).