2-methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol

C10H18O3S — CID 21389477

IUPAC2-methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol
SMILESCC1=CC(CCC(C)(C)O)S(=O)(=O)C1
InChIInChI=1S/C10H18O3S/c1-8-6-9(14(12,13)7-8)4-5-10(2,3)11/h6,9,11H,4-5,7H2,1-3H3
InChIKeyAOIWYYSESJBMIK-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.28
Rot. Bonds3

About 2-methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol

2-methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol (PubChem CID 21389477) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol.

Molecular Properties

Compound Name2-methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol
PubChem CID21389477
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name2-methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol
SMILESCC1=CC(CCC(C)(C)O)S(=O)(=O)C1
InChIInChI=1S/C10H18O3S/c1-8-6-9(14(12,13)7-8)4-5-10(2,3)11/h6,9,11H,4-5,7H2,1-3H3
InChIKeyAOIWYYSESJBMIK-UHFFFAOYSA-N
XLogP1.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol?
The IUPAC name of 2-methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol (CID 21389477) is 2-methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol.
What is the SMILES notation for 2-methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol?
The canonical SMILES for 2-methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol is CC1=CC(CCC(C)(C)O)S(=O)(=O)C1.
What is the InChIKey of 2-methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol?
The InChIKey is AOIWYYSESJBMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-8-6-9(14(12,13)7-8)4-5-10(2,3)11/h6,9,11H,4-5,7H2,1-3H3.
What are the key properties of 2-methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol?
2-methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol has a molecular weight of 218.32 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol is sourced from PubChem (CID 21389477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).