[4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone

C35H30O5S2 — CID 139748100

IUPAC[4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
SMILESCC(O)Oc1ccc(Sc2ccc(OC(C)O)cc2-c2ccc(Sc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C35H30O5S2/c1-23(36)39-28-12-19-32(20-13-28)42-34-21-14-29(40-24(2)37)22-33(34)25-8-15-30(16-9-25)41-31-17-10-27(11-18-31)35(38)26-6-4-3-5-7-26/h3-24,36-37H,1-2H3
InChIKeyFILSYYKUNWLPPD-UHFFFAOYSA-N
MW594.75 g/mol
LogP8.32
Rot. Bonds11

About [4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone

[4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone (PubChem CID 139748100) has the molecular formula C35H30O5S2 and a molecular weight of 594.75 g/mol. Its IUPAC name is [4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
PubChem CID139748100
Molecular FormulaC35H30O5S2
Molecular Weight594.75 g/mol
Exact Mass594.15
IUPAC Name[4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
SMILESCC(O)Oc1ccc(Sc2ccc(OC(C)O)cc2-c2ccc(Sc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C35H30O5S2/c1-23(36)39-28-12-19-32(20-13-28)42-34-21-14-29(40-24(2)37)22-33(34)25-8-15-30(16-9-25)41-31-17-10-27(11-18-31)35(38)26-6-4-3-5-7-26/h3-24,36-37H,1-2H3
InChIKeyFILSYYKUNWLPPD-UHFFFAOYSA-N
XLogP8.32
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-phenylmethanone
CID 144654455
[2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 139989888
bis(diphenylmethanone);phenylsulfanylbenzene
CID 159073316
[3-chloro-4-(4-phenylsulfanylphenyl)sulfanylphenyl]-phenylmethanone
CID 142305551
1-phenoxyethanol
CID 66611531
[2-[2-[4-(4-methylphenyl)sulfanylphenyl]phenyl]phenyl]-phenylmethanone
CID 175304883
[3,5-di(propan-2-yloxy)phenyl]-phenylmethanone
CID 67418850
1-phenoxyethanol;trihydrate
CID 175915128
butane-2,3-diol;diphenylmethanone
CID 175235923
[[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
CID 139989955
(2R)-2-(4-benzoylphenoxy)-N-propan-2-ylpropanamide
CID 40747363
1-[4-(4-benzoylphenyl)sulfanylphenyl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 58731884

Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone?
The IUPAC name of [4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone (CID 139748100) is [4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone.
What is the SMILES notation for [4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone?
The canonical SMILES for [4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone is CC(O)Oc1ccc(Sc2ccc(OC(C)O)cc2-c2ccc(Sc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone?
The InChIKey is FILSYYKUNWLPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O5S2/c1-23(36)39-28-12-19-32(20-13-28)42-34-21-14-29(40-24(2)37)22-33(34)25-8-15-30(16-9-25)41-31-17-10-27(11-18-31)35(38)26-6-4-3-5-7-26/h3-24,36-37H,1-2H3.
What are the key properties of [4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone?
[4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone has a molecular weight of 594.75 g/mol, XLogP of 8.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone is sourced from PubChem (CID 139748100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).