2-butyl-2,3-dihydrothiochromen-4-one;2-butyl-3-hydroxythiochromen-4-one

C26H30O3S2 — CID 161306770

IUPAC2-butyl-2,3-dihydrothiochromen-4-one;2-butyl-3-hydroxythiochromen-4-one
SMILESCCCCC1CC(=O)c2ccccc2S1.CCCCc1sc2ccccc2c(=O)c1O
InChIInChI=1S/C13H14O2S.C13H16OS/c1-2-3-7-11-13(15)12(14)9-6-4-5-8-10(9)16-11;1-2-3-6-10-9-12(14)11-7-4-5-8-13(11)15-10/h4-6,8,15H,2-3,7H2,1H3;4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeyVIISVGIMQAYAAE-UHFFFAOYSA-N
MW454.66 g/mol
LogP7.23
Rot. Bonds6

About 2-butyl-2,3-dihydrothiochromen-4-one;2-butyl-3-hydroxythiochromen-4-one

2-butyl-2,3-dihydrothiochromen-4-one;2-butyl-3-hydroxythiochromen-4-one (PubChem CID 161306770) has the molecular formula C26H30O3S2 and a molecular weight of 454.66 g/mol. Its IUPAC name is 2-butyl-2,3-dihydrothiochromen-4-one;2-butyl-3-hydroxythiochromen-4-one.

Molecular Properties

Compound Name2-butyl-2,3-dihydrothiochromen-4-one;2-butyl-3-hydroxythiochromen-4-one
PubChem CID161306770
Molecular FormulaC26H30O3S2
Molecular Weight454.66 g/mol
Exact Mass454.16
IUPAC Name2-butyl-2,3-dihydrothiochromen-4-one;2-butyl-3-hydroxythiochromen-4-one
SMILESCCCCC1CC(=O)c2ccccc2S1.CCCCc1sc2ccccc2c(=O)c1O
InChIInChI=1S/C13H14O2S.C13H16OS/c1-2-3-7-11-13(15)12(14)9-6-4-5-8-10(9)16-11;1-2-3-6-10-9-12(14)11-7-4-5-8-13(11)15-10/h4-6,8,15H,2-3,7H2,1H3;4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeyVIISVGIMQAYAAE-UHFFFAOYSA-N
XLogP7.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2,3-dihydrothiochromen-4-one;2-butyl-3-hydroxythiochromen-4-one?
The IUPAC name of 2-butyl-2,3-dihydrothiochromen-4-one;2-butyl-3-hydroxythiochromen-4-one (CID 161306770) is 2-butyl-2,3-dihydrothiochromen-4-one;2-butyl-3-hydroxythiochromen-4-one.
What is the SMILES notation for 2-butyl-2,3-dihydrothiochromen-4-one;2-butyl-3-hydroxythiochromen-4-one?
The canonical SMILES for 2-butyl-2,3-dihydrothiochromen-4-one;2-butyl-3-hydroxythiochromen-4-one is CCCCC1CC(=O)c2ccccc2S1.CCCCc1sc2ccccc2c(=O)c1O.
What is the InChIKey of 2-butyl-2,3-dihydrothiochromen-4-one;2-butyl-3-hydroxythiochromen-4-one?
The InChIKey is VIISVGIMQAYAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S.C13H16OS/c1-2-3-7-11-13(15)12(14)9-6-4-5-8-10(9)16-11;1-2-3-6-10-9-12(14)11-7-4-5-8-13(11)15-10/h4-6,8,15H,2-3,7H2,1H3;4-5,7-8,10H,2-3,6,9H2,1H3.
What are the key properties of 2-butyl-2,3-dihydrothiochromen-4-one;2-butyl-3-hydroxythiochromen-4-one?
2-butyl-2,3-dihydrothiochromen-4-one;2-butyl-3-hydroxythiochromen-4-one has a molecular weight of 454.66 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2,3-dihydrothiochromen-4-one;2-butyl-3-hydroxythiochromen-4-one is sourced from PubChem (CID 161306770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).