[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate

C15H16O2S3 — CID 135224192

IUPAC[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C15H16O2S3/c1-4-15(2,3)14(16)17-11-7-5-10(6-8-11)12-9-13(18)20-19-12/h5-9H,4H2,1-3H3
InChIKeyGVAYODJEYNXQLH-UHFFFAOYSA-N
MW324.49 g/mol
LogP5.55
Rot. Bonds4

About [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate (PubChem CID 135224192) has the molecular formula C15H16O2S3 and a molecular weight of 324.49 g/mol. Its IUPAC name is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate
PubChem CID135224192
Molecular FormulaC15H16O2S3
Molecular Weight324.49 g/mol
Exact Mass324.03
IUPAC Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C15H16O2S3/c1-4-15(2,3)14(16)17-11-7-5-10(6-8-11)12-9-13(18)20-19-12/h5-9H,4H2,1-3H3
InChIKeyGVAYODJEYNXQLH-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-2-phenoxypropanoate
CID 25142447
tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate
CID 172537438
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate
CID 118052021
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate
CID 42642261
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate
CID 155531720
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677

Frequently Asked Questions

What is the IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate (CID 135224192) is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(-c2cc(=S)ss2)cc1.
What is the InChIKey of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate?
The InChIKey is GVAYODJEYNXQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S3/c1-4-15(2,3)14(16)17-11-7-5-10(6-8-11)12-9-13(18)20-19-12/h5-9H,4H2,1-3H3.
What are the key properties of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate?
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate has a molecular weight of 324.49 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 135224192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).