2,2-diethyl-4-methylsulfonylbutan-1-ol

C9H20O3S — CID 66059339

IUPAC2,2-diethyl-4-methylsulfonylbutan-1-ol
SMILESCCC(CC)(CO)CCS(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-4-9(5-2,8-10)6-7-13(3,11)12/h10H,4-8H2,1-3H3
InChIKeyJVSNWRSPRDDQIA-UHFFFAOYSA-N
MW208.32 g/mol
LogP1.22
Rot. Bonds6

About 2,2-diethyl-4-methylsulfonylbutan-1-ol

2,2-diethyl-4-methylsulfonylbutan-1-ol (PubChem CID 66059339) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 2,2-diethyl-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name2,2-diethyl-4-methylsulfonylbutan-1-ol
PubChem CID66059339
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name2,2-diethyl-4-methylsulfonylbutan-1-ol
SMILESCCC(CC)(CO)CCS(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-4-9(5-2,8-10)6-7-13(3,11)12/h10H,4-8H2,1-3H3
InChIKeyJVSNWRSPRDDQIA-UHFFFAOYSA-N
XLogP1.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-methylsulfonylbutan-1-ol?
The IUPAC name of 2,2-diethyl-4-methylsulfonylbutan-1-ol (CID 66059339) is 2,2-diethyl-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 2,2-diethyl-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 2,2-diethyl-4-methylsulfonylbutan-1-ol is CCC(CC)(CO)CCS(C)(=O)=O.
What is the InChIKey of 2,2-diethyl-4-methylsulfonylbutan-1-ol?
The InChIKey is JVSNWRSPRDDQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-4-9(5-2,8-10)6-7-13(3,11)12/h10H,4-8H2,1-3H3.
What are the key properties of 2,2-diethyl-4-methylsulfonylbutan-1-ol?
2,2-diethyl-4-methylsulfonylbutan-1-ol has a molecular weight of 208.32 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 66059339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).