[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate

C19H16O2S3 — CID 42642261

IUPAC[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)Oc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C19H16O2S3/c20-18(8-4-7-14-5-2-1-3-6-14)21-16-11-9-15(10-12-16)17-13-19(22)24-23-17/h1-3,5-6,9-13H,4,7-8H2
InChIKeyWIRBBCNBKGUMEE-UHFFFAOYSA-N
MW372.54 g/mol
LogP6.13
Rot. Bonds6

About [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate (PubChem CID 42642261) has the molecular formula C19H16O2S3 and a molecular weight of 372.54 g/mol. Its IUPAC name is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate.

Molecular Properties

Compound Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate
PubChem CID42642261
Molecular FormulaC19H16O2S3
Molecular Weight372.54 g/mol
Exact Mass372.03
IUPAC Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)Oc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C19H16O2S3/c20-18(8-4-7-14-5-2-1-3-6-14)21-16-11-9-15(10-12-16)17-13-19(22)24-23-17/h1-3,5-6,9-13H,4,7-8H2
InChIKeyWIRBBCNBKGUMEE-UHFFFAOYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.54
LogP ≤ 56.13
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

[8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide
CID 71549015
[4-(3-sulfanylidenedithiol-4-yl)phenyl] 4-phenylbutanoate
CID 46906297
(4-hydroxyphenyl) 4-phenylbutanoate
CID 66680445
phenyl 5-phenylpentanoate
CID 10944973
[4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate
CID 137357041
formic acid;phenyl 4-phenylbutanoate
CID 70492478
4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
CID 90323322
N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide
CID 46906239
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362
ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate
CID 155531720
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate
CID 135224192
CID 70464798
CID 70464798

Frequently Asked Questions

What is the IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate?
The IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate (CID 42642261) is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate.
What is the SMILES notation for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate?
The canonical SMILES for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate is O=C(CCCc1ccccc1)Oc1ccc(-c2cc(=S)ss2)cc1.
What is the InChIKey of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate?
The InChIKey is WIRBBCNBKGUMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2S3/c20-18(8-4-7-14-5-2-1-3-6-14)21-16-11-9-15(10-12-16)17-13-19(22)24-23-17/h1-3,5-6,9-13H,4,7-8H2.
What are the key properties of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate?
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate has a molecular weight of 372.54 g/mol, XLogP of 6.13, 6 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] 4-phenylbutanoate is sourced from PubChem (CID 42642261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).