4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol

C12H24O3S — CID 126656791

IUPAC4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol
SMILESCCCC(C)(C)CC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C12H24O3S/c1-4-5-11(2,3)10-12(13)6-8-16(14,15)9-7-12/h13H,4-10H2,1-3H3
InChIKeyUSCCWUFDMLHTHP-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.14
Rot. Bonds4

About 4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol

4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol (PubChem CID 126656791) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol
PubChem CID126656791
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol
SMILESCCCC(C)(C)CC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C12H24O3S/c1-4-5-11(2,3)10-12(13)6-8-16(14,15)9-7-12/h13H,4-10H2,1-3H3
InChIKeyUSCCWUFDMLHTHP-UHFFFAOYSA-N
XLogP2.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Analyze 4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol?
The IUPAC name of 4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol (CID 126656791) is 4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol.
What is the SMILES notation for 4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol?
The canonical SMILES for 4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol is CCCC(C)(C)CC1(O)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol?
The InChIKey is USCCWUFDMLHTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-4-5-11(2,3)10-12(13)6-8-16(14,15)9-7-12/h13H,4-10H2,1-3H3.
What are the key properties of 4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol?
4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol has a molecular weight of 248.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpentyl)-1,1-dioxothian-4-ol is sourced from PubChem (CID 126656791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).