2-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide

C7H12O2S — CID 13441957

IUPAC2-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCC1C(C)=CCS1(=O)=O
InChIInChI=1S/C7H12O2S/c1-3-7-6(2)4-5-10(7,8)9/h4,7H,3,5H2,1-2H3
InChIKeyNASBNXNSVHJQIW-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.14
Rot. Bonds1

About 2-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide

2-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 13441957) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 2-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide
PubChem CID13441957
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name2-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCC1C(C)=CCS1(=O)=O
InChIInChI=1S/C7H12O2S/c1-3-7-6(2)4-5-10(7,8)9/h4,7H,3,5H2,1-2H3
InChIKeyNASBNXNSVHJQIW-UHFFFAOYSA-N
XLogP1.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 2-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide (CID 13441957) is 2-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 2-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 2-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide is CCC1C(C)=CCS1(=O)=O.
What is the InChIKey of 2-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is NASBNXNSVHJQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-3-7-6(2)4-5-10(7,8)9/h4,7H,3,5H2,1-2H3.
What are the key properties of 2-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide?
2-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 160.24 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 13441957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).