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

C7H12OS — CID 144580840

IUPAC4,5-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide
SMILESCC1=C(C)CS(=O)CC1
InChIInChI=1S/C7H12OS/c1-6-3-4-9(8)5-7(6)2/h3-5H2,1-2H3
InChIKeyQTAJTSOZTPWXHM-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.48
Rot. Bonds

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

4,5-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide (PubChem CID 144580840) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide.

Molecular Properties

Compound Name4,5-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide
PubChem CID144580840
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name4,5-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide
SMILESCC1=C(C)CS(=O)CC1
InChIInChI=1S/C7H12OS/c1-6-3-4-9(8)5-7(6)2/h3-5H2,1-2H3
InChIKeyQTAJTSOZTPWXHM-UHFFFAOYSA-N
XLogP1.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethyl-5,6-dihydro-2h-thiopyran
CID 23530091
4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide
CID 155935628
4,5-Dimethyl-2,3-dihydrothiophene 1,1-dioxide
CID 12490514
5,6-dimethyl-3,4-dihydro-2H-thiopyran 1,1-dioxide
CID 13330835
4,5-Dimethyl-2,3-dihydrothiophene 1-oxide
CID 14041190
4-methyl-5-methylsulfanyl-3,6-dihydro-2H-thiopyran 1,1-dioxide
CID 20605806
4-methyl-5-methylsulfanyl-3,6-dihydro-2H-thiopyran 1-oxide
CID 20605807
5-methyl-3,6-dihydro-2H-thiopyran 1-oxide
CID 20671525
4-methyl-3,6-dihydro-2H-thiopyran 1-oxide
CID 20813962
2,3,4-Trimethyl-2,5-dihydrothiophene 1-oxide
CID 22943740
(1S)-4,5-dimethyl-2,3-dihydrothiophene 1-oxide
CID 68082648
4-Propan-2-ylidenethiane 1-oxide
CID 89041780

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide?
The IUPAC name of 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide (CID 144580840) is 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide.
What is the SMILES notation for 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide?
The canonical SMILES for 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide is CC1=C(C)CS(=O)CC1.
What is the InChIKey of 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide?
The InChIKey is QTAJTSOZTPWXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-6-3-4-9(8)5-7(6)2/h3-5H2,1-2H3.
What are the key properties of 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide?
4,5-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide has a molecular weight of 144.24 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide is sourced from PubChem (CID 144580840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).