6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene 1-oxide

C13H14OS — CID 11701327

IUPAC6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene 1-oxide
SMILESC#Cc1ccc2c(c1)C(C)(C)CCS2=O
InChIInChI=1S/C13H14OS/c1-4-10-5-6-12-11(9-10)13(2,3)7-8-15(12)14/h1,5-6,9H,7-8H2,2-3H3
InChIKeyLXDMIKKQYNTSSA-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.46
Rot. Bonds

About 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene 1-oxide

6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene 1-oxide (PubChem CID 11701327) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene 1-oxide.

Molecular Properties

Compound Name6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene 1-oxide
PubChem CID11701327
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene 1-oxide
SMILESC#Cc1ccc2c(c1)C(C)(C)CCS2=O
InChIInChI=1S/C13H14OS/c1-4-10-5-6-12-11(9-10)13(2,3)7-8-15(12)14/h1,5-6,9H,7-8H2,2-3H3
InChIKeyLXDMIKKQYNTSSA-UHFFFAOYSA-N
XLogP2.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
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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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene 1-oxide?
The IUPAC name of 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene 1-oxide (CID 11701327) is 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene 1-oxide.
What is the SMILES notation for 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene 1-oxide?
The canonical SMILES for 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene 1-oxide is C#Cc1ccc2c(c1)C(C)(C)CCS2=O.
What is the InChIKey of 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene 1-oxide?
The InChIKey is LXDMIKKQYNTSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-4-10-5-6-12-11(9-10)13(2,3)7-8-15(12)14/h1,5-6,9H,7-8H2,2-3H3.
What are the key properties of 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene 1-oxide?
6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene 1-oxide has a molecular weight of 218.32 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 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene 1-oxide is sourced from PubChem (CID 11701327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).