4-ethynyl-6,6-dimethyl-2,3-dihydrothiopyran

C9H12S — CID 12549444

IUPAC4-ethynyl-6,6-dimethyl-2,3-dihydrothiopyran
SMILESC#CC1=CC(C)(C)SCC1
InChIInChI=1S/C9H12S/c1-4-8-5-6-10-9(2,3)7-8/h1,7H,5-6H2,2-3H3
InChIKeyBMLRWKAFMJUVAJ-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.46
Rot. Bonds

About 4-ethynyl-6,6-dimethyl-2,3-dihydrothiopyran

4-ethynyl-6,6-dimethyl-2,3-dihydrothiopyran (PubChem CID 12549444) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 4-ethynyl-6,6-dimethyl-2,3-dihydrothiopyran.

Molecular Properties

Compound Name4-ethynyl-6,6-dimethyl-2,3-dihydrothiopyran
PubChem CID12549444
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name4-ethynyl-6,6-dimethyl-2,3-dihydrothiopyran
SMILESC#CC1=CC(C)(C)SCC1
InChIInChI=1S/C9H12S/c1-4-8-5-6-10-9(2,3)7-8/h1,7H,5-6H2,2-3H3
InChIKeyBMLRWKAFMJUVAJ-UHFFFAOYSA-N
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3,6-dihydro-2H-thiopyran
CID 12282558
5-methyl-3,6-dihydro-2H-thiopyran
CID 640542
(Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne
CID 12607742
2,2-Dimethyl-4-ethynyl-3,6-dihydrothiopyran
CID 556497
1,1,4-trimethyl-3,6-dihydro-2H-thiopyran
CID 21021848
5-ethyl-3,6-dihydro-2H-thiopyran
CID 57100338
4-ethynyl-3,6-dihydro-2H-thiopyran
CID 88219737
5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide
CID 88890052
3-Ethynyl-2-methyl-2,5-dihydrothiophene
CID 89441619
2-but-1-ynyl-5-methyl-4H-thiopyran
CID 89791927
(E)-10-butylsulfanyl-7-methyldec-6-en-2-yne
CID 90446375
(3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene
CID 130284357

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-6,6-dimethyl-2,3-dihydrothiopyran?
The IUPAC name of 4-ethynyl-6,6-dimethyl-2,3-dihydrothiopyran (CID 12549444) is 4-ethynyl-6,6-dimethyl-2,3-dihydrothiopyran.
What is the SMILES notation for 4-ethynyl-6,6-dimethyl-2,3-dihydrothiopyran?
The canonical SMILES for 4-ethynyl-6,6-dimethyl-2,3-dihydrothiopyran is C#CC1=CC(C)(C)SCC1.
What is the InChIKey of 4-ethynyl-6,6-dimethyl-2,3-dihydrothiopyran?
The InChIKey is BMLRWKAFMJUVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-4-8-5-6-10-9(2,3)7-8/h1,7H,5-6H2,2-3H3.
What are the key properties of 4-ethynyl-6,6-dimethyl-2,3-dihydrothiopyran?
4-ethynyl-6,6-dimethyl-2,3-dihydrothiopyran has a molecular weight of 152.26 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-6,6-dimethyl-2,3-dihydrothiopyran is sourced from PubChem (CID 12549444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).