2,3,4-trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran

C12H22S2 — CID 134988798

IUPAC2,3,4-trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran
SMILESCSC1(C(C)C)CC(C)=C(C)C(C)S1
InChIInChI=1S/C12H22S2/c1-8(2)12(13-6)7-9(3)10(4)11(5)14-12/h8,11H,7H2,1-6H3
InChIKeyWOPGJVJFWHLDQD-UHFFFAOYSA-N
MW230.44 g/mol
LogP4.56
Rot. Bonds2

About 2,3,4-trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran

2,3,4-trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran (PubChem CID 134988798) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 2,3,4-trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran.

Molecular Properties

Compound Name2,3,4-trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran
PubChem CID134988798
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name2,3,4-trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran
SMILESCSC1(C(C)C)CC(C)=C(C)C(C)S1
InChIInChI=1S/C12H22S2/c1-8(2)12(13-6)7-9(3)10(4)11(5)14-12/h8,11H,7H2,1-6H3
InChIKeyWOPGJVJFWHLDQD-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 54.56
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

3,4,6,6-Tetramethyl-2,5-dihydrothiopyran
CID 15697621
Methyl 3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carbodithioate
CID 12459861
6-Methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran
CID 12669525
5-Isopropenyl-2-methyl-1,3-di(ethylthio)-cyclohex-1-ene
CID 129819438
3,4,5,6-Tetramethyl-6-methylsulfanyl-2,5-dihydrothiopyran
CID 134919707
2,3,4,6-Tetramethyl-6-methylsulfanyl-2,5-dihydrothiopyran
CID 134988748
3,4,5-Trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran
CID 134988752
2-(2,6-Dimethylhept-5-en-1-yl)-1,3-dithiane
CID 15470850
2-(6-Methylhept-5-en-2-yl)-1,3-dithiane
CID 71359366
5,6-Bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine
CID 13203361
2,6-Dimethyl-7,7-bis(methylsulfanyl)hept-2-ene
CID 13685570
3,3,5,6-Tetramethyl-2,4-dihydrothiopyran
CID 18339223

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran?
The IUPAC name of 2,3,4-trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran (CID 134988798) is 2,3,4-trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran.
What is the SMILES notation for 2,3,4-trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran?
The canonical SMILES for 2,3,4-trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran is CSC1(C(C)C)CC(C)=C(C)C(C)S1.
What is the InChIKey of 2,3,4-trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran?
The InChIKey is WOPGJVJFWHLDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-8(2)12(13-6)7-9(3)10(4)11(5)14-12/h8,11H,7H2,1-6H3.
What are the key properties of 2,3,4-trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran?
2,3,4-trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran has a molecular weight of 230.44 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran is sourced from PubChem (CID 134988798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).