5-but-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran

C12H16S — CID 54349819

IUPAC5-but-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran
SMILESC#CC=CC1=C(C)SCCC1(C)C
InChIInChI=1S/C12H16S/c1-5-6-7-11-10(2)13-9-8-12(11,3)4/h1,6-7H,8-9H2,2-4H3
InChIKeyUEXYDCQRLWXPGB-UHFFFAOYSA-N
MW192.33 g/mol
LogP3.61
Rot. Bonds1

About 5-but-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran

5-but-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran (PubChem CID 54349819) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 5-but-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran.

Molecular Properties

Compound Name5-but-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran
PubChem CID54349819
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name5-but-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran
SMILESC#CC=CC1=C(C)SCCC1(C)C
InChIInChI=1S/C12H16S/c1-5-6-7-11-10(2)13-9-8-12(11,3)4/h1,6-7H,8-9H2,2-4H3
InChIKeyUEXYDCQRLWXPGB-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran?
The IUPAC name of 5-but-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran (CID 54349819) is 5-but-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran.
What is the SMILES notation for 5-but-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran?
The canonical SMILES for 5-but-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran is C#CC=CC1=C(C)SCCC1(C)C.
What is the InChIKey of 5-but-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran?
The InChIKey is UEXYDCQRLWXPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c1-5-6-7-11-10(2)13-9-8-12(11,3)4/h1,6-7H,8-9H2,2-4H3.
What are the key properties of 5-but-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran?
5-but-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran has a molecular weight of 192.33 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran is sourced from PubChem (CID 54349819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).