4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide

C7H12O2S — CID 155935628

IUPAC4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide
SMILESCC1=C(C)CS(=O)(=O)CC1
InChIInChI=1S/C7H12O2S/c1-6-3-4-10(8,9)5-7(6)2/h3-5H2,1-2H3
InChIKeyUCBOTACWYOQUNT-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.14
Rot. Bonds

About 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide

4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide (PubChem CID 155935628) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide.

Molecular Properties

Compound Name4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide
PubChem CID155935628
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide
SMILESCC1=C(C)CS(=O)(=O)CC1
InChIInChI=1S/C7H12O2S/c1-6-3-4-10(8,9)5-7(6)2/h3-5H2,1-2H3
InChIKeyUCBOTACWYOQUNT-UHFFFAOYSA-N
XLogP1.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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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Related Compounds

Thiophene, 2,5-dihydro-2,4-dimethyl-, 1,1-dioxide
CID 24839
3-Ethyl-2,5-dihydrothiophene 1,1-dioxide
CID 2724015
3,4-Diethyl-2,5-dihydrothiophene 1,1-dioxide
CID 67001955
2,3-Dimethyl-2,5-dihydrothiophene 1,1-dioxide
CID 458305
(2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide
CID 162413489
4-methyl-6-(2-methylprop-1-enyl)-3,6-dihydro-2H-thiopyran 1,1-dioxide
CID 21762577
2-Propan-2-ylidenethiolane 1,1-dioxide
CID 10012183
4-methyl-3,6-dihydro-2H-thiopyran 1,1-dioxide
CID 11321024
4,5-Dimethyl-2,3-dihydrothiophene 1,1-dioxide
CID 12490514
5-Ethyl-6-methyl-2,3-dihydro-1lambda~6~,4lambda~6~-dithiine-1,1,4,4-tetrone
CID 12920067
5-Ethyl-2,6-dimethyl-2,3-dihydro-1lambda~6~,4lambda~6~-dithiine-1,1,4,4-tetrone
CID 12920075
6-Ethyl-2,5-dimethyl-2,3-dihydro-1lambda~6~,4lambda~6~-dithiine-1,1,4,4-tetrone
CID 12920076

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide?
The IUPAC name of 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide (CID 155935628) is 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide.
What is the SMILES notation for 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide?
The canonical SMILES for 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide is CC1=C(C)CS(=O)(=O)CC1.
What is the InChIKey of 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide?
The InChIKey is UCBOTACWYOQUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-6-3-4-10(8,9)5-7(6)2/h3-5H2,1-2H3.
What are the key properties of 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide?
4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide has a molecular weight of 160.24 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide is sourced from PubChem (CID 155935628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).