3,3-dimethyl-1-sulfinylbutane

C6H12OS — CID 173375116

IUPAC3,3-dimethyl-1-sulfinylbutane
SMILESCC(C)(C)CC=S=O
InChIInChI=1S/C6H12OS/c1-6(2,3)4-5-8-7/h5H,4H2,1-3H3
InChIKeyPKPOKZAZGUYMLS-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.44
Rot. Bonds1

About 3,3-dimethyl-1-sulfinylbutane

3,3-dimethyl-1-sulfinylbutane (PubChem CID 173375116) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 3,3-dimethyl-1-sulfinylbutane.

Molecular Properties

Compound Name3,3-dimethyl-1-sulfinylbutane
PubChem CID173375116
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name3,3-dimethyl-1-sulfinylbutane
SMILESCC(C)(C)CC=S=O
InChIInChI=1S/C6H12OS/c1-6(2,3)4-5-8-7/h5H,4H2,1-3H3
InChIKeyPKPOKZAZGUYMLS-UHFFFAOYSA-N
XLogP1.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-1-sulfinylpropane
CID 13003955
2,2-Dimethyl-3-(oxo-lambda~4~-sulfanylidene)butane
CID 71350339
3,3-Dimethylbutane-2-sulfinyl chloride
CID 134894585
2,2-Dimethylbutanethial
CID 18174943
3,3-Dimethylbutanethial
CID 19937239
2-Methyl-1-sulfinylbutane
CID 173010825
3-Methyl-1-sulfinylbutane
CID 173318204
2,2-Dimethylbutyl(oxo)sulfanium
CID 173740905
3,3-Dimethylbutan-2-yl(oxo)sulfanium
CID 173929976
3,3-Dimethylbutyl(oxo)sulfanium
CID 174281161
Lithium 2,2-dimethyl-1-sulfinylbutane
CID 176655432
3,3-Dimethylbutane-1-sulfinyl chloride
CID 131046458

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-sulfinylbutane?
The IUPAC name of 3,3-dimethyl-1-sulfinylbutane (CID 173375116) is 3,3-dimethyl-1-sulfinylbutane.
What is the SMILES notation for 3,3-dimethyl-1-sulfinylbutane?
The canonical SMILES for 3,3-dimethyl-1-sulfinylbutane is CC(C)(C)CC=S=O.
What is the InChIKey of 3,3-dimethyl-1-sulfinylbutane?
The InChIKey is PKPOKZAZGUYMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-6(2,3)4-5-8-7/h5H,4H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-sulfinylbutane?
3,3-dimethyl-1-sulfinylbutane has a molecular weight of 132.23 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-sulfinylbutane is sourced from PubChem (CID 173375116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).