2-[naphthalen-1-yl-[naphthalen-1-yl(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane

C26H22O3S2 — CID 139625447

IUPAC2-[naphthalen-1-yl-[naphthalen-1-yl(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane
SMILESc1ccc2c(C(SOSC(c3cccc4ccccc34)C3CO3)C3CO3)cccc2c1
InChIInChI=1S/C26H22O3S2/c1-3-11-19-17(7-1)9-5-13-21(19)25(23-15-27-23)30-29-31-26(24-16-28-24)22-14-6-10-18-8-2-4-12-20(18)22/h1-14,23-26H,15-16H2
InChIKeyVQSWLMDUAYOPMY-UHFFFAOYSA-N
MW446.59 g/mol
LogP6.89
Rot. Bonds8

About 2-[naphthalen-1-yl-[naphthalen-1-yl(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane

2-[naphthalen-1-yl-[naphthalen-1-yl(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane (PubChem CID 139625447) has the molecular formula C26H22O3S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-[naphthalen-1-yl-[naphthalen-1-yl(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane.

Molecular Properties

Compound Name2-[naphthalen-1-yl-[naphthalen-1-yl(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane
PubChem CID139625447
Molecular FormulaC26H22O3S2
Molecular Weight446.59 g/mol
Exact Mass446.10
IUPAC Name2-[naphthalen-1-yl-[naphthalen-1-yl(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane
SMILESc1ccc2c(C(SOSC(c3cccc4ccccc34)C3CO3)C3CO3)cccc2c1
InChIInChI=1S/C26H22O3S2/c1-3-11-19-17(7-1)9-5-13-21(19)25(23-15-27-23)30-29-31-26(24-16-28-24)22-14-6-10-18-8-2-4-12-20(18)22/h1-14,23-26H,15-16H2
InChIKeyVQSWLMDUAYOPMY-UHFFFAOYSA-N
XLogP6.89
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[naphthalen-1-yl-[naphthalen-1-yl(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane?
The IUPAC name of 2-[naphthalen-1-yl-[naphthalen-1-yl(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane (CID 139625447) is 2-[naphthalen-1-yl-[naphthalen-1-yl(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane.
What is the SMILES notation for 2-[naphthalen-1-yl-[naphthalen-1-yl(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane?
The canonical SMILES for 2-[naphthalen-1-yl-[naphthalen-1-yl(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane is c1ccc2c(C(SOSC(c3cccc4ccccc34)C3CO3)C3CO3)cccc2c1.
What is the InChIKey of 2-[naphthalen-1-yl-[naphthalen-1-yl(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane?
The InChIKey is VQSWLMDUAYOPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O3S2/c1-3-11-19-17(7-1)9-5-13-21(19)25(23-15-27-23)30-29-31-26(24-16-28-24)22-14-6-10-18-8-2-4-12-20(18)22/h1-14,23-26H,15-16H2.
What are the key properties of 2-[naphthalen-1-yl-[naphthalen-1-yl(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane?
2-[naphthalen-1-yl-[naphthalen-1-yl(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane has a molecular weight of 446.59 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[naphthalen-1-yl-[naphthalen-1-yl(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane is sourced from PubChem (CID 139625447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).