3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol

C10H20O4S — CID 103035083

IUPAC3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol
SMILESCOC(C)(C)CCC1(O)CCS(=O)(=O)C1
InChIInChI=1S/C10H20O4S/c1-9(2,14-3)4-5-10(11)6-7-15(12,13)8-10/h11H,4-8H2,1-3H3
InChIKeyGEQIJPDGKXUVFE-UHFFFAOYSA-N
MW236.33 g/mol
LogP0.74
Rot. Bonds4

About 3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol

3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol (PubChem CID 103035083) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol
PubChem CID103035083
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol
SMILESCOC(C)(C)CCC1(O)CCS(=O)(=O)C1
InChIInChI=1S/C10H20O4S/c1-9(2,14-3)4-5-10(11)6-7-15(12,13)8-10/h11H,4-8H2,1-3H3
InChIKeyGEQIJPDGKXUVFE-UHFFFAOYSA-N
XLogP0.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol
CID 115515292
3-ethyl-1,1-dioxothiolan-3-ol
CID 63162812
1-(3-methoxy-3-methylbutyl)cyclopentane-1-carboxylic acid
CID 103017563
1-(3-methoxy-3-methylbutyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 103035040
1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 103017597
1,1-dioxo-3-(3-phenylpropyl)thiolan-3-ol
CID 65145717
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
3-ethyl-1,1-dioxothian-3-ol
CID 83683380
3-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid
CID 66322761
2,5-dimethoxy-2,5-dimethylhexane
CID 552009
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol
CID 65145771
1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one
CID 103024539

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol (CID 103035083) is 3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol is COC(C)(C)CCC1(O)CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol?
The InChIKey is GEQIJPDGKXUVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-9(2,14-3)4-5-10(11)6-7-15(12,13)8-10/h11H,4-8H2,1-3H3.
What are the key properties of 3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol?
3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol has a molecular weight of 236.33 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 103035083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).