6-ethynyl-4,4,7-trimethyl-2,3-dihydrothiochromene

C14H16S — CID 15661128

IUPAC6-ethynyl-4,4,7-trimethyl-2,3-dihydrothiochromene
SMILESC#Cc1cc2c(cc1C)SCCC2(C)C
InChIInChI=1S/C14H16S/c1-5-11-9-12-13(8-10(11)2)15-7-6-14(12,3)4/h1,8-9H,6-7H2,2-4H3
InChIKeyBTNOILHNAYWPTJ-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.75
Rot. Bonds

About 6-ethynyl-4,4,7-trimethyl-2,3-dihydrothiochromene

6-ethynyl-4,4,7-trimethyl-2,3-dihydrothiochromene (PubChem CID 15661128) has the molecular formula C14H16S and a molecular weight of 216.35 g/mol. Its IUPAC name is 6-ethynyl-4,4,7-trimethyl-2,3-dihydrothiochromene.

Molecular Properties

Compound Name6-ethynyl-4,4,7-trimethyl-2,3-dihydrothiochromene
PubChem CID15661128
Molecular FormulaC14H16S
Molecular Weight216.35 g/mol
Exact Mass216.10
IUPAC Name6-ethynyl-4,4,7-trimethyl-2,3-dihydrothiochromene
SMILESC#Cc1cc2c(cc1C)SCCC2(C)C
InChIInChI=1S/C14H16S/c1-5-11-9-12-13(8-10(11)2)15-7-6-14(12,3)4/h1,8-9H,6-7H2,2-4H3
InChIKeyBTNOILHNAYWPTJ-UHFFFAOYSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.75
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-4,4,7-trimethyl-2,3-dihydrothiochromene?
The IUPAC name of 6-ethynyl-4,4,7-trimethyl-2,3-dihydrothiochromene (CID 15661128) is 6-ethynyl-4,4,7-trimethyl-2,3-dihydrothiochromene.
What is the SMILES notation for 6-ethynyl-4,4,7-trimethyl-2,3-dihydrothiochromene?
The canonical SMILES for 6-ethynyl-4,4,7-trimethyl-2,3-dihydrothiochromene is C#Cc1cc2c(cc1C)SCCC2(C)C.
What is the InChIKey of 6-ethynyl-4,4,7-trimethyl-2,3-dihydrothiochromene?
The InChIKey is BTNOILHNAYWPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16S/c1-5-11-9-12-13(8-10(11)2)15-7-6-14(12,3)4/h1,8-9H,6-7H2,2-4H3.
What are the key properties of 6-ethynyl-4,4,7-trimethyl-2,3-dihydrothiochromene?
6-ethynyl-4,4,7-trimethyl-2,3-dihydrothiochromene has a molecular weight of 216.35 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-4,4,7-trimethyl-2,3-dihydrothiochromene is sourced from PubChem (CID 15661128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).