2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one

C19H25NO5S — CID 5329718

IUPAC2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(SC(C)(C)C)oc23)C(O)C1
InChIInChI=1S/C19H25NO5S/c1-19(2,3)26-15-8-13(23)17-12(22)7-11(21)16(18(17)25-15)10-5-6-20(4)9-14(10)24/h7-8,10,14,21-22,24H,5-6,9H2,1-4H3
InChIKeyIUCLAKBWNSRBAI-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.87
Rot. Bonds2

About 2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one

2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one (PubChem CID 5329718) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one.

Molecular Properties

Compound Name2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one
PubChem CID5329718
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(SC(C)(C)C)oc23)C(O)C1
InChIInChI=1S/C19H25NO5S/c1-19(2,3)26-15-8-13(23)17-12(22)7-11(21)16(18(17)25-15)10-5-6-20(4)9-14(10)24/h7-8,10,14,21-22,24H,5-6,9H2,1-4H3
InChIKeyIUCLAKBWNSRBAI-UHFFFAOYSA-N
XLogP2.87
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one?
The IUPAC name of 2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one (CID 5329718) is 2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one.
What is the SMILES notation for 2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one?
The canonical SMILES for 2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one is CN1CCC(c2c(O)cc(O)c3c(=O)cc(SC(C)(C)C)oc23)C(O)C1.
What is the InChIKey of 2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one?
The InChIKey is IUCLAKBWNSRBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-19(2,3)26-15-8-13(23)17-12(22)7-11(21)16(18(17)25-15)10-5-6-20(4)9-14(10)24/h7-8,10,14,21-22,24H,5-6,9H2,1-4H3.
What are the key properties of 2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one?
2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one has a molecular weight of 379.48 g/mol, XLogP of 2.87, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one is sourced from PubChem (CID 5329718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).