3,3-dimethyl-1-propylsulfonylbutane

C9H20O2S — CID 2172840

IUPAC3,3-dimethyl-1-propylsulfonylbutane
SMILESCCCS(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C9H20O2S/c1-5-7-12(10,11)8-6-9(2,3)4/h5-8H2,1-4H3
InChIKeyJBZIYIUTADQOIC-UHFFFAOYSA-N
MW192.32 g/mol
LogP2.25
Rot. Bonds4

About 3,3-dimethyl-1-propylsulfonylbutane

3,3-dimethyl-1-propylsulfonylbutane (PubChem CID 2172840) has the molecular formula C9H20O2S and a molecular weight of 192.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-propylsulfonylbutane.

Molecular Properties

Compound Name3,3-dimethyl-1-propylsulfonylbutane
PubChem CID2172840
Molecular FormulaC9H20O2S
Molecular Weight192.32 g/mol
Exact Mass192.12
IUPAC Name3,3-dimethyl-1-propylsulfonylbutane
SMILESCCCS(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C9H20O2S/c1-5-7-12(10,11)8-6-9(2,3)4/h5-8H2,1-4H3
InChIKeyJBZIYIUTADQOIC-UHFFFAOYSA-N
XLogP2.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-propylsulfonylbutane?
The IUPAC name of 3,3-dimethyl-1-propylsulfonylbutane (CID 2172840) is 3,3-dimethyl-1-propylsulfonylbutane.
What is the SMILES notation for 3,3-dimethyl-1-propylsulfonylbutane?
The canonical SMILES for 3,3-dimethyl-1-propylsulfonylbutane is CCCS(=O)(=O)CCC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-propylsulfonylbutane?
The InChIKey is JBZIYIUTADQOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2S/c1-5-7-12(10,11)8-6-9(2,3)4/h5-8H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-propylsulfonylbutane?
3,3-dimethyl-1-propylsulfonylbutane has a molecular weight of 192.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-propylsulfonylbutane is sourced from PubChem (CID 2172840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).