(2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide

C8H14O2S — CID 162413489

IUPAC(2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCC1=C(C)CS(=O)(=O)[C@H]1C
InChIInChI=1S/C8H14O2S/c1-4-8-6(2)5-11(9,10)7(8)3/h7H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyCVQIFTVYYKSQHE-ZETCQYMHSA-N
MW174.26 g/mol
LogP1.53
Rot. Bonds1

About (2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide

(2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 162413489) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is (2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name(2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide
PubChem CID162413489
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name(2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCC1=C(C)CS(=O)(=O)[C@H]1C
InChIInChI=1S/C8H14O2S/c1-4-8-6(2)5-11(9,10)7(8)3/h7H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyCVQIFTVYYKSQHE-ZETCQYMHSA-N
XLogP1.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.53
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

Thiophene, 2,5-dihydro-2,4-dimethyl-, 1,1-dioxide
CID 24839
Thiophene, 2,5-dihydro-3-(4-methyl-3-penten-1-yl)-, 1,1-dioxide
CID 74963
3-Ethyl-2,5-dihydrothiophene 1,1-dioxide
CID 2724015
(E)-2-(3,7-Dimethyl-2,6-octadienyl)-2,5-dihydro-3-methyl-thiophene 1,1-Dioxide
CID 10061907
3,4-Dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
CID 6420227
3,4-Diethyl-2,5-dihydrothiophene 1,1-dioxide
CID 67001955
3-(4,8-Dimethylnona-3,7-dien-1-yl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 71337813
3,4-Ditert-butyl-2,5-dihydrothiophene 1,1-dioxide
CID 316262
2,3-Dimethyl-2,5-dihydrothiophene 1,1-dioxide
CID 458305
1,1-Dioxide-2,5-dihydro-3-methyl-2-(3-methyl-2-butenyl)thiophene
CID 14565890
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide
CID 101151657
4,5-Dipropyl-2,3-dihydrothiophene 1-oxide
CID 129751983

Frequently Asked Questions

What is the IUPAC name of (2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of (2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide (CID 162413489) is (2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for (2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for (2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide is CCC1=C(C)CS(=O)(=O)[C@H]1C.
What is the InChIKey of (2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is CVQIFTVYYKSQHE-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14O2S/c1-4-8-6(2)5-11(9,10)7(8)3/h7H,4-5H2,1-3H3/t7-/m0/s1.
What are the key properties of (2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide?
(2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 174.26 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 162413489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).