3,4-di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide

C10H18O2S — CID 58593393

IUPAC3,4-di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide
SMILESCC(C)C1=C(C(C)C)CS(=O)(=O)C1
InChIInChI=1S/C10H18O2S/c1-7(2)9-5-13(11,12)6-10(9)8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyAFTTZMJXSGUGAX-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.02
Rot. Bonds2

About 3,4-di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide

3,4-di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 58593393) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 3,4-di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3,4-di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide
PubChem CID58593393
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name3,4-di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide
SMILESCC(C)C1=C(C(C)C)CS(=O)(=O)C1
InChIInChI=1S/C10H18O2S/c1-7(2)9-5-13(11,12)6-10(9)8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyAFTTZMJXSGUGAX-UHFFFAOYSA-N
XLogP2.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-Diethyl-2,5-dihydrothiophene 1,1-dioxide
CID 67001955
3,4-Ditert-butyl-2,5-dihydrothiophene 1,1-dioxide
CID 316262
4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide
CID 155935628
(2S,5R)-2,3,4,5-tetraethyl-2,5-dihydrothiophene 1,1-dioxide
CID 162413317
(2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide
CID 162413489
2-Propan-2-ylidenethiolane 1,1-dioxide
CID 10012183
4,5-Dimethyl-2,3-dihydrothiophene 1,1-dioxide
CID 12490514
3-(Propan-2-yl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 13694642
3,4,6,6-Tetramethyl-2,5-dihydrothiopyran 1,1-dioxide
CID 22943738
5-methyl-5-(3-methylbut-2-enyl)-2H-thiophene 1,1-dioxide
CID 53750253
2-Methyl-1-(2-methylpent-2-enylsulfonyl)pent-2-ene
CID 57187761
3,4-Ditert-butyl-2,5-dihydrothiophene 1-oxide
CID 58778251

Frequently Asked Questions

What is the IUPAC name of 3,4-di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3,4-di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide (CID 58593393) is 3,4-di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3,4-di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3,4-di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide is CC(C)C1=C(C(C)C)CS(=O)(=O)C1.
What is the InChIKey of 3,4-di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is AFTTZMJXSGUGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-7(2)9-5-13(11,12)6-10(9)8(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 3,4-di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide?
3,4-di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 202.32 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 58593393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).