2-methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide

C10H18OS — CID 54224429

IUPAC2-methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide
SMILESCC(C)=CCC1(C)CCCS1=O
InChIInChI=1S/C10H18OS/c1-9(2)5-7-10(3)6-4-8-12(10)11/h5H,4,6-8H2,1-3H3
InChIKeyXZMJAWPVCYFUTK-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.64
Rot. Bonds2

About 2-methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide

2-methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide (PubChem CID 54224429) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 2-methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide.

Molecular Properties

Compound Name2-methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide
PubChem CID54224429
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name2-methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide
SMILESCC(C)=CCC1(C)CCCS1=O
InChIInChI=1S/C10H18OS/c1-9(2)5-7-10(3)6-4-8-12(10)11/h5H,4,6-8H2,1-3H3
InChIKeyXZMJAWPVCYFUTK-UHFFFAOYSA-N
XLogP2.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide?
The IUPAC name of 2-methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide (CID 54224429) is 2-methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide.
What is the SMILES notation for 2-methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide?
The canonical SMILES for 2-methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide is CC(C)=CCC1(C)CCCS1=O.
What is the InChIKey of 2-methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide?
The InChIKey is XZMJAWPVCYFUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-9(2)5-7-10(3)6-4-8-12(10)11/h5H,4,6-8H2,1-3H3.
What are the key properties of 2-methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide?
2-methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide has a molecular weight of 186.32 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide is sourced from PubChem (CID 54224429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).