3-[(1S,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one

C31H23BrO2S — CID 76965664

IUPAC3-[(1S,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one
SMILESO=c1c([C@H]2C[C@H](c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)c(O)sc2ccccc12
InChIInChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2/t23-,27+/m1/s1
InChIKeyVSVAQRUUFVBBFS-KCWPFWIISA-N
MW539.49 g/mol
LogP8.26
Rot. Bonds3

About 3-[(1S,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one

3-[(1S,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one (PubChem CID 76965664) has the molecular formula C31H23BrO2S and a molecular weight of 539.49 g/mol. Its IUPAC name is 3-[(1S,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one.

Molecular Properties

Compound Name3-[(1S,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one
PubChem CID76965664
Molecular FormulaC31H23BrO2S
Molecular Weight539.49 g/mol
Exact Mass538.06
IUPAC Name3-[(1S,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one
SMILESO=c1c([C@H]2C[C@H](c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)c(O)sc2ccccc12
InChIInChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2/t23-,27+/m1/s1
InChIKeyVSVAQRUUFVBBFS-KCWPFWIISA-N
XLogP8.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.49
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one?
The IUPAC name of 3-[(1S,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one (CID 76965664) is 3-[(1S,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one.
What is the SMILES notation for 3-[(1S,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one?
The canonical SMILES for 3-[(1S,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one is O=c1c([C@H]2C[C@H](c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)c(O)sc2ccccc12.
What is the InChIKey of 3-[(1S,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one?
The InChIKey is VSVAQRUUFVBBFS-KCWPFWIISA-N. The full InChI is InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2/t23-,27+/m1/s1.
What are the key properties of 3-[(1S,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one?
3-[(1S,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one has a molecular weight of 539.49 g/mol, XLogP of 8.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one is sourced from PubChem (CID 76965664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).