3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol

C19H19NO2S2 — CID 87075590

IUPAC3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol
SMILESCSC1(SC)CCOc2ccc(C#CC(O)c3cccnc3)cc21
InChIInChI=1S/C19H19NO2S2/c1-23-19(24-2)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
InChIKeyIAKVGXXNPFEEGX-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.83
Rot. Bonds3

About 3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol

3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol (PubChem CID 87075590) has the molecular formula C19H19NO2S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol
PubChem CID87075590
Molecular FormulaC19H19NO2S2
Molecular Weight357.50 g/mol
Exact Mass357.09
IUPAC Name3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol
SMILESCSC1(SC)CCOc2ccc(C#CC(O)c3cccnc3)cc21
InChIInChI=1S/C19H19NO2S2/c1-23-19(24-2)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
InChIKeyIAKVGXXNPFEEGX-UHFFFAOYSA-N
XLogP3.83
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol with MolForge

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Related Compounds

AH 6696
CID 192830
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(1S,2S)-2-(4-methoxy-3-methylphenyl)-3-(methylamino)-1-pyridin-3-ylpropan-1-ol
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[4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol
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[4-[(4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol
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3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine
CID 171348217
2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol
CID 171355305
4-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine
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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol?
The IUPAC name of 3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol (CID 87075590) is 3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol.
What is the SMILES notation for 3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol?
The canonical SMILES for 3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol is CSC1(SC)CCOc2ccc(C#CC(O)c3cccnc3)cc21.
What is the InChIKey of 3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol?
The InChIKey is IAKVGXXNPFEEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S2/c1-23-19(24-2)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-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol?
3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol has a molecular weight of 357.50 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol is sourced from PubChem (CID 87075590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).