3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1-pyridin-3-ylprop-2-yn-1-ol

C19H19NOS — CID 66616032

IUPAC3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1-pyridin-3-ylprop-2-yn-1-ol
SMILESCC1(C)CCSc2ccc(C#CC(O)c3cccnc3)cc21
InChIInChI=1S/C19H19NOS/c1-19(2)9-11-22-18-8-6-14(12-16(18)19)5-7-17(21)15-4-3-10-20-13-15/h3-4,6,8,10,12-13,17,21H,9,11H2,1-2H3
InChIKeyZLEVWQKMSJUQIL-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.94
Rot. Bonds1

About 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1-pyridin-3-ylprop-2-yn-1-ol

3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1-pyridin-3-ylprop-2-yn-1-ol (PubChem CID 66616032) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1-pyridin-3-ylprop-2-yn-1-ol.

Molecular Properties

Compound Name3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1-pyridin-3-ylprop-2-yn-1-ol
PubChem CID66616032
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1-pyridin-3-ylprop-2-yn-1-ol
SMILESCC1(C)CCSc2ccc(C#CC(O)c3cccnc3)cc21
InChIInChI=1S/C19H19NOS/c1-19(2)9-11-22-18-8-6-14(12-16(18)19)5-7-17(21)15-4-3-10-20-13-15/h3-4,6,8,10,12-13,17,21H,9,11H2,1-2H3
InChIKeyZLEVWQKMSJUQIL-UHFFFAOYSA-N
XLogP3.94
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1-pyridin-3-ylprop-2-yn-1-ol?
The IUPAC name of 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1-pyridin-3-ylprop-2-yn-1-ol (CID 66616032) is 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1-pyridin-3-ylprop-2-yn-1-ol.
What is the SMILES notation for 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1-pyridin-3-ylprop-2-yn-1-ol?
The canonical SMILES for 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1-pyridin-3-ylprop-2-yn-1-ol is CC1(C)CCSc2ccc(C#CC(O)c3cccnc3)cc21.
What is the InChIKey of 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1-pyridin-3-ylprop-2-yn-1-ol?
The InChIKey is ZLEVWQKMSJUQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS/c1-19(2)9-11-22-18-8-6-14(12-16(18)19)5-7-17(21)15-4-3-10-20-13-15/h3-4,6,8,10,12-13,17,21H,9,11H2,1-2H3.
What are the key properties of 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1-pyridin-3-ylprop-2-yn-1-ol?
3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1-pyridin-3-ylprop-2-yn-1-ol has a molecular weight of 309.43 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1-pyridin-3-ylprop-2-yn-1-ol is sourced from PubChem (CID 66616032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).