5-methylsulfonylpent-1-yne

C6H10O2S — CID 59842148

IUPAC5-methylsulfonylpent-1-yne
SMILESC#CCCCS(C)(=O)=O
InChIInChI=1S/C6H10O2S/c1-3-4-5-6-9(2,7)8/h1H,4-6H2,2H3
InChIKeyXACDCVZZCVFSDH-UHFFFAOYSA-N
MW146.21 g/mol
LogP0.44
Rot. Bonds3

About 5-methylsulfonylpent-1-yne

5-methylsulfonylpent-1-yne (PubChem CID 59842148) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 5-methylsulfonylpent-1-yne.

Molecular Properties

Compound Name5-methylsulfonylpent-1-yne
PubChem CID59842148
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name5-methylsulfonylpent-1-yne
SMILESC#CCCCS(C)(=O)=O
InChIInChI=1S/C6H10O2S/c1-3-4-5-6-9(2,7)8/h1H,4-6H2,2H3
InChIKeyXACDCVZZCVFSDH-UHFFFAOYSA-N
XLogP0.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonylpent-1-yne?
The IUPAC name of 5-methylsulfonylpent-1-yne (CID 59842148) is 5-methylsulfonylpent-1-yne.
What is the SMILES notation for 5-methylsulfonylpent-1-yne?
The canonical SMILES for 5-methylsulfonylpent-1-yne is C#CCCCS(C)(=O)=O.
What is the InChIKey of 5-methylsulfonylpent-1-yne?
The InChIKey is XACDCVZZCVFSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-3-4-5-6-9(2,7)8/h1H,4-6H2,2H3.
What are the key properties of 5-methylsulfonylpent-1-yne?
5-methylsulfonylpent-1-yne has a molecular weight of 146.21 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonylpent-1-yne is sourced from PubChem (CID 59842148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).