3-butyl-4-methylthiophene 1,1-dioxide

C9H14O2S — CID 71340349

IUPAC3-butyl-4-methylthiophene 1,1-dioxide
SMILESCCCCC1=CS(=O)(=O)C=C1C
InChIInChI=1S/C9H14O2S/c1-3-4-5-9-7-12(10,11)6-8(9)2/h6-7H,3-5H2,1-2H3
InChIKeyDDYWRWHSGNBXRO-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.39
Rot. Bonds3

About 3-butyl-4-methylthiophene 1,1-dioxide

3-butyl-4-methylthiophene 1,1-dioxide (PubChem CID 71340349) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 3-butyl-4-methylthiophene 1,1-dioxide.

Molecular Properties

Compound Name3-butyl-4-methylthiophene 1,1-dioxide
PubChem CID71340349
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name3-butyl-4-methylthiophene 1,1-dioxide
SMILESCCCCC1=CS(=O)(=O)C=C1C
InChIInChI=1S/C9H14O2S/c1-3-4-5-9-7-12(10,11)6-8(9)2/h6-7H,3-5H2,1-2H3
InChIKeyDDYWRWHSGNBXRO-UHFFFAOYSA-N
XLogP2.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methylthiophene 1,1-dioxide?
The IUPAC name of 3-butyl-4-methylthiophene 1,1-dioxide (CID 71340349) is 3-butyl-4-methylthiophene 1,1-dioxide.
What is the SMILES notation for 3-butyl-4-methylthiophene 1,1-dioxide?
The canonical SMILES for 3-butyl-4-methylthiophene 1,1-dioxide is CCCCC1=CS(=O)(=O)C=C1C.
What is the InChIKey of 3-butyl-4-methylthiophene 1,1-dioxide?
The InChIKey is DDYWRWHSGNBXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-3-4-5-9-7-12(10,11)6-8(9)2/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-butyl-4-methylthiophene 1,1-dioxide?
3-butyl-4-methylthiophene 1,1-dioxide has a molecular weight of 186.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methylthiophene 1,1-dioxide is sourced from PubChem (CID 71340349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).