methyl 3-[3-[2-(4-phenylphenyl)propan-2-ylsulfanyl]-3-sulfanylidenepropoxy]naphthalene-2-carboxylate

C30H28O3S2 — CID 59819190

IUPACmethyl 3-[3-[2-(4-phenylphenyl)propan-2-ylsulfanyl]-3-sulfanylidenepropoxy]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1OCCC(=S)SC(C)(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H28O3S2/c1-30(2,25-15-13-22(14-16-25)21-9-5-4-6-10-21)35-28(34)17-18-33-27-20-24-12-8-7-11-23(24)19-26(27)29(31)32-3/h4-16,19-20H,17-18H2,1-3H3
InChIKeyVSCUKVOCXYZRDG-UHFFFAOYSA-N
MW500.69 g/mol
LogP8.06
Rot. Bonds8

About methyl 3-[3-[2-(4-phenylphenyl)propan-2-ylsulfanyl]-3-sulfanylidenepropoxy]naphthalene-2-carboxylate

methyl 3-[3-[2-(4-phenylphenyl)propan-2-ylsulfanyl]-3-sulfanylidenepropoxy]naphthalene-2-carboxylate (PubChem CID 59819190) has the molecular formula C30H28O3S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is methyl 3-[3-[2-(4-phenylphenyl)propan-2-ylsulfanyl]-3-sulfanylidenepropoxy]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[2-(4-phenylphenyl)propan-2-ylsulfanyl]-3-sulfanylidenepropoxy]naphthalene-2-carboxylate
PubChem CID59819190
Molecular FormulaC30H28O3S2
Molecular Weight500.69 g/mol
Exact Mass500.15
IUPAC Namemethyl 3-[3-[2-(4-phenylphenyl)propan-2-ylsulfanyl]-3-sulfanylidenepropoxy]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1OCCC(=S)SC(C)(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H28O3S2/c1-30(2,25-15-13-22(14-16-25)21-9-5-4-6-10-21)35-28(34)17-18-33-27-20-24-12-8-7-11-23(24)19-26(27)29(31)32-3/h4-16,19-20H,17-18H2,1-3H3
InChIKeyVSCUKVOCXYZRDG-UHFFFAOYSA-N
XLogP8.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 3-[3-[2-(4-phenylphenyl)propan-2-ylsulfanyl]-3-sulfanylidenepropoxy]naphthalene-2-carboxylate?
The IUPAC name of methyl 3-[3-[2-(4-phenylphenyl)propan-2-ylsulfanyl]-3-sulfanylidenepropoxy]naphthalene-2-carboxylate (CID 59819190) is methyl 3-[3-[2-(4-phenylphenyl)propan-2-ylsulfanyl]-3-sulfanylidenepropoxy]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-[2-(4-phenylphenyl)propan-2-ylsulfanyl]-3-sulfanylidenepropoxy]naphthalene-2-carboxylate?
The canonical SMILES for methyl 3-[3-[2-(4-phenylphenyl)propan-2-ylsulfanyl]-3-sulfanylidenepropoxy]naphthalene-2-carboxylate is COC(=O)c1cc2ccccc2cc1OCCC(=S)SC(C)(C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 3-[3-[2-(4-phenylphenyl)propan-2-ylsulfanyl]-3-sulfanylidenepropoxy]naphthalene-2-carboxylate?
The InChIKey is VSCUKVOCXYZRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O3S2/c1-30(2,25-15-13-22(14-16-25)21-9-5-4-6-10-21)35-28(34)17-18-33-27-20-24-12-8-7-11-23(24)19-26(27)29(31)32-3/h4-16,19-20H,17-18H2,1-3H3.
What are the key properties of methyl 3-[3-[2-(4-phenylphenyl)propan-2-ylsulfanyl]-3-sulfanylidenepropoxy]naphthalene-2-carboxylate?
methyl 3-[3-[2-(4-phenylphenyl)propan-2-ylsulfanyl]-3-sulfanylidenepropoxy]naphthalene-2-carboxylate has a molecular weight of 500.69 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-(4-phenylphenyl)propan-2-ylsulfanyl]-3-sulfanylidenepropoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 59819190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).