2,2-dimethyl-3-sulfinylbutane

C6H12OS — CID 71350339

IUPAC2,2-dimethyl-3-sulfinylbutane
SMILESCC(=S=O)C(C)(C)C
InChIInChI=1S/C6H12OS/c1-5(8-7)6(2,3)4/h1-4H3
InChIKeyDIBQDRNDJBFRKO-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.44
Rot. Bonds

About 2,2-dimethyl-3-sulfinylbutane

2,2-dimethyl-3-sulfinylbutane (PubChem CID 71350339) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2,2-dimethyl-3-sulfinylbutane.

Molecular Properties

Compound Name2,2-dimethyl-3-sulfinylbutane
PubChem CID71350339
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2,2-dimethyl-3-sulfinylbutane
SMILESCC(=S=O)C(C)(C)C
InChIInChI=1S/C6H12OS/c1-5(8-7)6(2,3)4/h1-4H3
InChIKeyDIBQDRNDJBFRKO-UHFFFAOYSA-N
XLogP1.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-sulfinylbutane?
The IUPAC name of 2,2-dimethyl-3-sulfinylbutane (CID 71350339) is 2,2-dimethyl-3-sulfinylbutane.
What is the SMILES notation for 2,2-dimethyl-3-sulfinylbutane?
The canonical SMILES for 2,2-dimethyl-3-sulfinylbutane is CC(=S=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-3-sulfinylbutane?
The InChIKey is DIBQDRNDJBFRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-5(8-7)6(2,3)4/h1-4H3.
What are the key properties of 2,2-dimethyl-3-sulfinylbutane?
2,2-dimethyl-3-sulfinylbutane has a molecular weight of 132.23 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-sulfinylbutane is sourced from PubChem (CID 71350339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).