3,4,6,6-tetramethyl-2,5-dihydrothiopyran 1-oxide

C9H16OS — CID 22943739

IUPAC3,4,6,6-tetramethyl-2,5-dihydrothiopyran 1-oxide
SMILESCC1=C(C)CC(C)(C)S(=O)C1
InChIInChI=1S/C9H16OS/c1-7-5-9(3,4)11(10)6-8(7)2/h5-6H2,1-4H3
InChIKeyDNTJWDTWKWKEMP-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.25
Rot. Bonds

About 3,4,6,6-tetramethyl-2,5-dihydrothiopyran 1-oxide

3,4,6,6-tetramethyl-2,5-dihydrothiopyran 1-oxide (PubChem CID 22943739) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3,4,6,6-tetramethyl-2,5-dihydrothiopyran 1-oxide.

Molecular Properties

Compound Name3,4,6,6-tetramethyl-2,5-dihydrothiopyran 1-oxide
PubChem CID22943739
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3,4,6,6-tetramethyl-2,5-dihydrothiopyran 1-oxide
SMILESCC1=C(C)CC(C)(C)S(=O)C1
InChIInChI=1S/C9H16OS/c1-7-5-9(3,4)11(10)6-8(7)2/h5-6H2,1-4H3
InChIKeyDNTJWDTWKWKEMP-UHFFFAOYSA-N
XLogP2.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.25
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

1-(Difluoromethyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene
CID 10868653
3,4,6,6-Tetramethyl-2,5-dihydrothiopyran
CID 15697621
4,5-Dipropyl-2,3-dihydrothiophene 1-oxide
CID 129751983
(1S,2S)-4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-thiopyran 1-oxide
CID 134994578
(2R)-4,5-dimethyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-thiopyran 1-oxide
CID 15318730
3,3,5,6-Tetramethyl-2,4-dihydrothiopyran
CID 18339223
3,4,6,6-Tetramethyl-2,5-dihydrothiopyran 1,1-dioxide
CID 22943738
5,5-dimethyl-4-propyl-2H-thiophene 1-oxide
CID 57250415
5,6-di(propan-2-yl)-3,4-dihydro-2H-thiopyran
CID 57632410
6-methyl-5-propan-2-yl-3,4-dihydro-2H-thiopyran
CID 89036741
4-Propan-2-ylidenethiane 1-oxide
CID 89041780
5,6-di(propan-2-yl)-3,4-dihydro-2H-thiopyran 1,1-dioxide
CID 90075878

Frequently Asked Questions

What is the IUPAC name of 3,4,6,6-tetramethyl-2,5-dihydrothiopyran 1-oxide?
The IUPAC name of 3,4,6,6-tetramethyl-2,5-dihydrothiopyran 1-oxide (CID 22943739) is 3,4,6,6-tetramethyl-2,5-dihydrothiopyran 1-oxide.
What is the SMILES notation for 3,4,6,6-tetramethyl-2,5-dihydrothiopyran 1-oxide?
The canonical SMILES for 3,4,6,6-tetramethyl-2,5-dihydrothiopyran 1-oxide is CC1=C(C)CC(C)(C)S(=O)C1.
What is the InChIKey of 3,4,6,6-tetramethyl-2,5-dihydrothiopyran 1-oxide?
The InChIKey is DNTJWDTWKWKEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-7-5-9(3,4)11(10)6-8(7)2/h5-6H2,1-4H3.
What are the key properties of 3,4,6,6-tetramethyl-2,5-dihydrothiopyran 1-oxide?
3,4,6,6-tetramethyl-2,5-dihydrothiopyran 1-oxide has a molecular weight of 172.29 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,6-tetramethyl-2,5-dihydrothiopyran 1-oxide is sourced from PubChem (CID 22943739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).