(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane

C28H31NO4S — CID 159375224

IUPAC(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane
SMILESCCCN1CC(Oc2ccc([C@@H]3Oc4cc(O)ccc4C(C)=C3c3ccc(O)cc3)cc2)C1.S
InChIInChI=1S/C28H29NO4.H2S/c1-3-14-29-16-24(17-29)32-23-11-6-20(7-12-23)28-27(19-4-8-21(30)9-5-19)18(2)25-13-10-22(31)15-26(25)33-28;/h4-13,15,24,28,30-31H,3,14,16-17H2,1-2H3;1H2/t28-;/m0./s1
InChIKeyLKFOXXJREWEUOV-JCOPYZAKSA-N
MW477.63 g/mol
LogP5.75
Rot. Bonds6

About (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane

(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane (PubChem CID 159375224) has the molecular formula C28H31NO4S and a molecular weight of 477.63 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane
PubChem CID159375224
Molecular FormulaC28H31NO4S
Molecular Weight477.63 g/mol
Exact Mass477.20
IUPAC Name(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane
SMILESCCCN1CC(Oc2ccc([C@@H]3Oc4cc(O)ccc4C(C)=C3c3ccc(O)cc3)cc2)C1.S
InChIInChI=1S/C28H29NO4.H2S/c1-3-14-29-16-24(17-29)32-23-11-6-20(7-12-23)28-27(19-4-8-21(30)9-5-19)18(2)25-13-10-22(31)15-26(25)33-28;/h4-13,15,24,28,30-31H,3,14,16-17H2,1-2H3;1H2/t28-;/m0./s1
InChIKeyLKFOXXJREWEUOV-JCOPYZAKSA-N
XLogP5.75
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane (CID 159375224) is (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane is CCCN1CC(Oc2ccc([C@@H]3Oc4cc(O)ccc4C(C)=C3c3ccc(O)cc3)cc2)C1.S.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane?
The InChIKey is LKFOXXJREWEUOV-JCOPYZAKSA-N. The full InChI is InChI=1S/C28H29NO4.H2S/c1-3-14-29-16-24(17-29)32-23-11-6-20(7-12-23)28-27(19-4-8-21(30)9-5-19)18(2)25-13-10-22(31)15-26(25)33-28;/h4-13,15,24,28,30-31H,3,14,16-17H2,1-2H3;1H2/t28-;/m0./s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane?
(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane has a molecular weight of 477.63 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane is sourced from PubChem (CID 159375224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).