4-ethynyl-6,6-dimethyl-2,5-dihydrothiopyran

C9H12S — CID 556497

IUPAC4-ethynyl-6,6-dimethyl-2,5-dihydrothiopyran
SMILESC#CC1=CCSC(C)(C)C1
InChIInChI=1S/C9H12S/c1-4-8-5-6-10-9(2,3)7-8/h1,5H,6-7H2,2-3H3
InChIKeyUPISTHMQHIQWMC-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.46
Rot. Bonds

About 4-ethynyl-6,6-dimethyl-2,5-dihydrothiopyran

4-ethynyl-6,6-dimethyl-2,5-dihydrothiopyran (PubChem CID 556497) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 4-ethynyl-6,6-dimethyl-2,5-dihydrothiopyran.

Molecular Properties

Compound Name4-ethynyl-6,6-dimethyl-2,5-dihydrothiopyran
PubChem CID556497
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name4-ethynyl-6,6-dimethyl-2,5-dihydrothiopyran
SMILESC#CC1=CCSC(C)(C)C1
InChIInChI=1S/C9H12S/c1-4-8-5-6-10-9(2,3)7-8/h1,5H,6-7H2,2-3H3
InChIKeyUPISTHMQHIQWMC-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

2H-Thiopyran, 3,6-dihydro-2,2,4-trimethyl-
CID 12282559
5-propyl-3,6-dihydro-2H-thiopyran
CID 57196214
(Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne
CID 87160349
4-ethynyl-3,6-dihydro-2H-thiopyran
CID 88219737
2-tert-butyl-2-[(E)-hept-2-en-6-yn-2-yl]-1,3-dithiane
CID 88498285
2-tert-butyl-2-[(Z)-hept-2-en-6-yn-2-yl]-1,3-dithiane
CID 88498287
2-but-1-ynyl-5-methyl-4H-thiopyran
CID 89791927
4-propan-2-yl-3,6-dihydro-2H-thiopyran
CID 89981205
(E)-10-butylsulfanyl-7-methyldec-6-en-2-yne
CID 90446375
(4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne
CID 166806536
2-ethynyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran
CID 10942649
4-Ethynyl-6,6-dimethyl-2,3-dihydrothiopyran
CID 12549444

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-6,6-dimethyl-2,5-dihydrothiopyran?
The IUPAC name of 4-ethynyl-6,6-dimethyl-2,5-dihydrothiopyran (CID 556497) is 4-ethynyl-6,6-dimethyl-2,5-dihydrothiopyran.
What is the SMILES notation for 4-ethynyl-6,6-dimethyl-2,5-dihydrothiopyran?
The canonical SMILES for 4-ethynyl-6,6-dimethyl-2,5-dihydrothiopyran is C#CC1=CCSC(C)(C)C1.
What is the InChIKey of 4-ethynyl-6,6-dimethyl-2,5-dihydrothiopyran?
The InChIKey is UPISTHMQHIQWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-4-8-5-6-10-9(2,3)7-8/h1,5H,6-7H2,2-3H3.
What are the key properties of 4-ethynyl-6,6-dimethyl-2,5-dihydrothiopyran?
4-ethynyl-6,6-dimethyl-2,5-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-2,5-dihydrothiopyran is sourced from PubChem (CID 556497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).