O-naphthalen-2-yl 2-[4-[[4-(2-naphthalen-2-yloxy-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioate

C37H28O2S2 — CID 148674481

IUPACO-naphthalen-2-yl 2-[4-[[4-(2-naphthalen-2-yloxy-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioate
SMILESS=C(Cc1ccc(Cc2ccc(CC(=S)Oc3ccc4ccccc4c3)cc2)cc1)Oc1ccc2ccccc2c1
InChIInChI=1S/C37H28O2S2/c40-36(38-34-19-17-30-5-1-3-7-32(30)24-34)22-28-13-9-26(10-14-28)21-27-11-15-29(16-12-27)23-37(41)39-35-20-18-31-6-2-4-8-33(31)25-35/h1-20,24-25H,21-23H2
InChIKeyNQJGVAQKXQBNLK-UHFFFAOYSA-N
MW568.76 g/mol
LogP9.48
Rot. Bonds8

About O-naphthalen-2-yl 2-[4-[[4-(2-naphthalen-2-yloxy-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioate

O-naphthalen-2-yl 2-[4-[[4-(2-naphthalen-2-yloxy-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioate (PubChem CID 148674481) has the molecular formula C37H28O2S2 and a molecular weight of 568.76 g/mol. Its IUPAC name is O-naphthalen-2-yl 2-[4-[[4-(2-naphthalen-2-yloxy-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioate.

Molecular Properties

Compound NameO-naphthalen-2-yl 2-[4-[[4-(2-naphthalen-2-yloxy-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioate
PubChem CID148674481
Molecular FormulaC37H28O2S2
Molecular Weight568.76 g/mol
Exact Mass568.15
IUPAC NameO-naphthalen-2-yl 2-[4-[[4-(2-naphthalen-2-yloxy-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioate
SMILESS=C(Cc1ccc(Cc2ccc(CC(=S)Oc3ccc4ccccc4c3)cc2)cc1)Oc1ccc2ccccc2c1
InChIInChI=1S/C37H28O2S2/c40-36(38-34-19-17-30-5-1-3-7-32(30)24-34)22-28-13-9-26(10-14-28)21-27-11-15-29(16-12-27)23-37(41)39-35-20-18-31-6-2-4-8-33(31)25-35/h1-20,24-25H,21-23H2
InChIKeyNQJGVAQKXQBNLK-UHFFFAOYSA-N
XLogP9.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-naphthalen-2-yl 2-[4-[[4-(2-naphthalen-2-yloxy-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioate?
The IUPAC name of O-naphthalen-2-yl 2-[4-[[4-(2-naphthalen-2-yloxy-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioate (CID 148674481) is O-naphthalen-2-yl 2-[4-[[4-(2-naphthalen-2-yloxy-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioate.
What is the SMILES notation for O-naphthalen-2-yl 2-[4-[[4-(2-naphthalen-2-yloxy-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioate?
The canonical SMILES for O-naphthalen-2-yl 2-[4-[[4-(2-naphthalen-2-yloxy-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioate is S=C(Cc1ccc(Cc2ccc(CC(=S)Oc3ccc4ccccc4c3)cc2)cc1)Oc1ccc2ccccc2c1.
What is the InChIKey of O-naphthalen-2-yl 2-[4-[[4-(2-naphthalen-2-yloxy-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioate?
The InChIKey is NQJGVAQKXQBNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28O2S2/c40-36(38-34-19-17-30-5-1-3-7-32(30)24-34)22-28-13-9-26(10-14-28)21-27-11-15-29(16-12-27)23-37(41)39-35-20-18-31-6-2-4-8-33(31)25-35/h1-20,24-25H,21-23H2.
What are the key properties of O-naphthalen-2-yl 2-[4-[[4-(2-naphthalen-2-yloxy-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioate?
O-naphthalen-2-yl 2-[4-[[4-(2-naphthalen-2-yloxy-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioate has a molecular weight of 568.76 g/mol, XLogP of 9.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-naphthalen-2-yl 2-[4-[[4-(2-naphthalen-2-yloxy-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioate is sourced from PubChem (CID 148674481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).