2-ethylsulfonyl-3,3-dimethylbutan-1-ol

C8H18O3S — CID 139506836

IUPAC2-ethylsulfonyl-3,3-dimethylbutan-1-ol
SMILESCCS(=O)(=O)C(CO)C(C)(C)C
InChIInChI=1S/C8H18O3S/c1-5-12(10,11)7(6-9)8(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyWULOTAQQGGJKTI-UHFFFAOYSA-N
MW194.30 g/mol
LogP0.83
Rot. Bonds3

About 2-ethylsulfonyl-3,3-dimethylbutan-1-ol

2-ethylsulfonyl-3,3-dimethylbutan-1-ol (PubChem CID 139506836) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-ethylsulfonyl-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name2-ethylsulfonyl-3,3-dimethylbutan-1-ol
PubChem CID139506836
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Name2-ethylsulfonyl-3,3-dimethylbutan-1-ol
SMILESCCS(=O)(=O)C(CO)C(C)(C)C
InChIInChI=1S/C8H18O3S/c1-5-12(10,11)7(6-9)8(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyWULOTAQQGGJKTI-UHFFFAOYSA-N
XLogP0.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-3,3-dimethylbutan-1-ol?
The IUPAC name of 2-ethylsulfonyl-3,3-dimethylbutan-1-ol (CID 139506836) is 2-ethylsulfonyl-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 2-ethylsulfonyl-3,3-dimethylbutan-1-ol?
The canonical SMILES for 2-ethylsulfonyl-3,3-dimethylbutan-1-ol is CCS(=O)(=O)C(CO)C(C)(C)C.
What is the InChIKey of 2-ethylsulfonyl-3,3-dimethylbutan-1-ol?
The InChIKey is WULOTAQQGGJKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-5-12(10,11)7(6-9)8(2,3)4/h7,9H,5-6H2,1-4H3.
What are the key properties of 2-ethylsulfonyl-3,3-dimethylbutan-1-ol?
2-ethylsulfonyl-3,3-dimethylbutan-1-ol has a molecular weight of 194.30 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 139506836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).