3-methyl-3-methylsulfinylbut-1-yne

C6H10OS — CID 89314177

IUPAC3-methyl-3-methylsulfinylbut-1-yne
SMILESC#CC(C)(C)S(C)=O
InChIInChI=1S/C6H10OS/c1-5-6(2,3)8(4)7/h1H,2-4H3
InChIKeyLQWPTKRQYTZJET-UHFFFAOYSA-N
MW130.21 g/mol
LogP0.78
Rot. Bonds1

About 3-methyl-3-methylsulfinylbut-1-yne

3-methyl-3-methylsulfinylbut-1-yne (PubChem CID 89314177) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is 3-methyl-3-methylsulfinylbut-1-yne.

Molecular Properties

Compound Name3-methyl-3-methylsulfinylbut-1-yne
PubChem CID89314177
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Name3-methyl-3-methylsulfinylbut-1-yne
SMILESC#CC(C)(C)S(C)=O
InChIInChI=1S/C6H10OS/c1-5-6(2,3)8(4)7/h1H,2-4H3
InChIKeyLQWPTKRQYTZJET-UHFFFAOYSA-N
XLogP0.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-Methanesulfonyl-3-methylbut-1-yne
CID 14241469
Ethynyl t-butyl sulfoxide
CID 545180
4-Ethylsulfinylbut-1-yne
CID 59155005
5-Methylsulfinylpent-1-yne
CID 89314092
4-Methylsulfinylpent-2-yne
CID 89314123
3-Methylsulfinylbut-1-yne
CID 89314148
4-Methylsulfinylbut-1-yne
CID 89314166
1-Ethylsulfinylbut-1-yne
CID 91091271
2,5-Dimethyl-2-methylsulfinylhex-3-yne
CID 156242840
3-Methyl-1-propan-2-ylsulfinylbut-1-yne
CID 170937687

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-methylsulfinylbut-1-yne?
The IUPAC name of 3-methyl-3-methylsulfinylbut-1-yne (CID 89314177) is 3-methyl-3-methylsulfinylbut-1-yne.
What is the SMILES notation for 3-methyl-3-methylsulfinylbut-1-yne?
The canonical SMILES for 3-methyl-3-methylsulfinylbut-1-yne is C#CC(C)(C)S(C)=O.
What is the InChIKey of 3-methyl-3-methylsulfinylbut-1-yne?
The InChIKey is LQWPTKRQYTZJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c1-5-6(2,3)8(4)7/h1H,2-4H3.
What are the key properties of 3-methyl-3-methylsulfinylbut-1-yne?
3-methyl-3-methylsulfinylbut-1-yne has a molecular weight of 130.21 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-methylsulfinylbut-1-yne is sourced from PubChem (CID 89314177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).