3-(2-ethylhexyl)-1,1-dioxothiolan-3-ol

C12H24O3S — CID 63163020

IUPAC3-(2-ethylhexyl)-1,1-dioxothiolan-3-ol
SMILESCCCCC(CC)CC1(O)CCS(=O)(=O)C1
InChIInChI=1S/C12H24O3S/c1-3-5-6-11(4-2)9-12(13)7-8-16(14,15)10-12/h11,13H,3-10H2,1-2H3
InChIKeyCOHZNYWKVNIWMR-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.14
Rot. Bonds6

About 3-(2-ethylhexyl)-1,1-dioxothiolan-3-ol

3-(2-ethylhexyl)-1,1-dioxothiolan-3-ol (PubChem CID 63163020) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-(2-ethylhexyl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-(2-ethylhexyl)-1,1-dioxothiolan-3-ol
PubChem CID63163020
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name3-(2-ethylhexyl)-1,1-dioxothiolan-3-ol
SMILESCCCCC(CC)CC1(O)CCS(=O)(=O)C1
InChIInChI=1S/C12H24O3S/c1-3-5-6-11(4-2)9-12(13)7-8-16(14,15)10-12/h11,13H,3-10H2,1-2H3
InChIKeyCOHZNYWKVNIWMR-UHFFFAOYSA-N
XLogP2.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-(2-ethylhexyl)-1,1-dioxothiolan-3-ol (CID 63163020) is 3-(2-ethylhexyl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-(2-ethylhexyl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-(2-ethylhexyl)-1,1-dioxothiolan-3-ol is CCCCC(CC)CC1(O)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-ethylhexyl)-1,1-dioxothiolan-3-ol?
The InChIKey is COHZNYWKVNIWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-3-5-6-11(4-2)9-12(13)7-8-16(14,15)10-12/h11,13H,3-10H2,1-2H3.
What are the key properties of 3-(2-ethylhexyl)-1,1-dioxothiolan-3-ol?
3-(2-ethylhexyl)-1,1-dioxothiolan-3-ol has a molecular weight of 248.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 63163020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).