(2S)-2-tert-butyl-2,5-dihydrothiophene 1,1-dioxide

C8H14O2S — CID 102147265

IUPAC(2S)-2-tert-butyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCC(C)(C)[C@@H]1C=CCS1(=O)=O
InChIInChI=1S/C8H14O2S/c1-8(2,3)7-5-4-6-11(7,9)10/h4-5,7H,6H2,1-3H3/t7-/m0/s1
InChIKeyJUPVNIADOZWVOU-ZETCQYMHSA-N
MW174.26 g/mol
LogP1.39
Rot. Bonds

About (2S)-2-tert-butyl-2,5-dihydrothiophene 1,1-dioxide

(2S)-2-tert-butyl-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 102147265) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2,5-dihydrothiophene 1,1-dioxide
PubChem CID102147265
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name(2S)-2-tert-butyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCC(C)(C)[C@@H]1C=CCS1(=O)=O
InChIInChI=1S/C8H14O2S/c1-8(2,3)7-5-4-6-11(7,9)10/h4-5,7H,6H2,1-3H3/t7-/m0/s1
InChIKeyJUPVNIADOZWVOU-ZETCQYMHSA-N
XLogP1.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.39
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 (2S)-2-tert-butyl-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of (2S)-2-tert-butyl-2,5-dihydrothiophene 1,1-dioxide (CID 102147265) is (2S)-2-tert-butyl-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for (2S)-2-tert-butyl-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for (2S)-2-tert-butyl-2,5-dihydrothiophene 1,1-dioxide is CC(C)(C)[C@@H]1C=CCS1(=O)=O.
What is the InChIKey of (2S)-2-tert-butyl-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is JUPVNIADOZWVOU-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14O2S/c1-8(2,3)7-5-4-6-11(7,9)10/h4-5,7H,6H2,1-3H3/t7-/m0/s1.
What are the key properties of (2S)-2-tert-butyl-2,5-dihydrothiophene 1,1-dioxide?
(2S)-2-tert-butyl-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 174.26 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 102147265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).