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

C13H14S — CID 10932539

IUPAC6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene
SMILESC#Cc1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C13H14S/c1-4-10-5-6-12-11(9-10)13(2,3)7-8-14-12/h1,5-6,9H,7-8H2,2-3H3
InChIKeyKVHNVHGCQWNGLG-UHFFFAOYSA-N
MW202.32 g/mol
LogP3.44
Rot. Bonds

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

6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene (PubChem CID 10932539) has the molecular formula C13H14S and a molecular weight of 202.32 g/mol. Its IUPAC name is 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene.

Molecular Properties

Compound Name6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene
PubChem CID10932539
Molecular FormulaC13H14S
Molecular Weight202.32 g/mol
Exact Mass202.08
IUPAC Name6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene
SMILESC#Cc1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C13H14S/c1-4-10-5-6-12-11(9-10)13(2,3)7-8-14-12/h1,5-6,9H,7-8H2,2-3H3
InChIKeyKVHNVHGCQWNGLG-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 53.44
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?
The IUPAC name of 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene (CID 10932539) is 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene.
What is the SMILES notation for 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene?
The canonical SMILES for 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene is C#Cc1ccc2c(c1)C(C)(C)CCS2.
What is the InChIKey of 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene?
The InChIKey is KVHNVHGCQWNGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14S/c1-4-10-5-6-12-11(9-10)13(2,3)7-8-14-12/h1,5-6,9H,7-8H2,2-3H3.
What are the key properties of 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene?
6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene has a molecular weight of 202.32 g/mol, XLogP of 3.44, 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 is sourced from PubChem (CID 10932539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).