[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate

C19H16O3S3 — CID 25142447

IUPAC[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate
SMILESCC(C)(Oc1ccccc1)C(=O)Oc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C19H16O3S3/c1-19(2,22-15-6-4-3-5-7-15)18(20)21-14-10-8-13(9-11-14)16-12-17(23)25-24-16/h3-12H,1-2H3
InChIKeyTZORBWKEBHAHBZ-UHFFFAOYSA-N
MW388.54 g/mol
LogP5.97
Rot. Bonds5

About [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate (PubChem CID 25142447) has the molecular formula C19H16O3S3 and a molecular weight of 388.54 g/mol. Its IUPAC name is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate.

Molecular Properties

Compound Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate
PubChem CID25142447
Molecular FormulaC19H16O3S3
Molecular Weight388.54 g/mol
Exact Mass388.03
IUPAC Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate
SMILESCC(C)(Oc1ccccc1)C(=O)Oc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C19H16O3S3/c1-19(2,22-15-6-4-3-5-7-15)18(20)21-14-10-8-13(9-11-14)16-12-17(23)25-24-16/h3-12H,1-2H3
InChIKeyTZORBWKEBHAHBZ-UHFFFAOYSA-N
XLogP5.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 55.97
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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Related Compounds

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate
CID 135224192
tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate
CID 172537438
[8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide
CID 71549015
phenyl 2-amino-2-methylpropanoate
CID 22002021
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate
CID 143612232
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362
[4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 3602953
phenyl (2R)-2-amino-2-phenylpropanoate
CID 142678159
2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate
CID 53391965
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
(4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid
CID 174633025
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023

Frequently Asked Questions

What is the IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate?
The IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate (CID 25142447) is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate.
What is the SMILES notation for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate?
The canonical SMILES for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate is CC(C)(Oc1ccccc1)C(=O)Oc1ccc(-c2cc(=S)ss2)cc1.
What is the InChIKey of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate?
The InChIKey is TZORBWKEBHAHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3S3/c1-19(2,22-15-6-4-3-5-7-15)18(20)21-14-10-8-13(9-11-14)16-12-17(23)25-24-16/h3-12H,1-2H3.
What are the key properties of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate?
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate has a molecular weight of 388.54 g/mol, XLogP of 5.97, 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-methyl-2-phenoxypropanoate is sourced from PubChem (CID 25142447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).