[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate

C23H18O3S3 — CID 25065986

IUPAC[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)Oc3ccc(-c4cc(=S)ss4)cc3)ccc2c1
InChIInChI=1S/C23H18O3S3/c1-14(16-3-4-18-12-20(25-2)10-7-17(18)11-16)23(24)26-19-8-5-15(6-9-19)21-13-22(27)29-28-21/h3-14H,1-2H3
InChIKeyABPAEYXKEGBGCR-UHFFFAOYSA-N
MW438.60 g/mol
LogP7.08
Rot. Bonds5

About [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 25065986) has the molecular formula C23H18O3S3 and a molecular weight of 438.60 g/mol. Its IUPAC name is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID25065986
Molecular FormulaC23H18O3S3
Molecular Weight438.60 g/mol
Exact Mass438.04
IUPAC Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)Oc3ccc(-c4cc(=S)ss4)cc3)ccc2c1
InChIInChI=1S/C23H18O3S3/c1-14(16-3-4-18-12-20(25-2)10-7-17(18)11-16)23(24)26-19-8-5-15(6-9-19)21-13-22(27)29-28-21/h3-14H,1-2H3
InChIKeyABPAEYXKEGBGCR-UHFFFAOYSA-N
XLogP7.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate (CID 25065986) is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc(C(C)C(=O)Oc3ccc(-c4cc(=S)ss4)cc3)ccc2c1.
What is the InChIKey of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is ABPAEYXKEGBGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O3S3/c1-14(16-3-4-18-12-20(25-2)10-7-17(18)11-16)23(24)26-19-8-5-15(6-9-19)21-13-22(27)29-28-21/h3-14H,1-2H3.
What are the key properties of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate?
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 438.60 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 25065986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).