[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate

C17H11IO4S3 — CID 143612232

IUPAC[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate
SMILESCC(=O)OC1=C(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)C=IC=C1
InChIInChI=1S/C17H11IO4S3/c1-10(19)21-14-6-7-18-9-13(14)17(20)22-12-4-2-11(3-5-12)15-8-16(23)25-24-15/h2-9H,1H3
InChIKeyFUPGERIMXQJEAR-UHFFFAOYSA-N
MW502.38 g/mol
LogP5.23
Rot. Bonds4

About [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate (PubChem CID 143612232) has the molecular formula C17H11IO4S3 and a molecular weight of 502.38 g/mol. Its IUPAC name is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate.

Molecular Properties

Compound Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate
PubChem CID143612232
Molecular FormulaC17H11IO4S3
Molecular Weight502.38 g/mol
Exact Mass501.89
IUPAC Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate
SMILESCC(=O)OC1=C(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)C=IC=C1
InChIInChI=1S/C17H11IO4S3/c1-10(19)21-14-6-7-18-9-13(14)17(20)22-12-4-2-11(3-5-12)15-8-16(23)25-24-15/h2-9H,1H3
InChIKeyFUPGERIMXQJEAR-UHFFFAOYSA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.38
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
5-(4-methoxyphenyl)dithiole-3-thione
CID 2194
2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate
CID 53391965
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate
CID 25142447
4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
CID 90323322
tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate
CID 172537438
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate
CID 122190296
[6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate
CID 90323519
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323304
4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate
CID 90323376
ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate
CID 155531720
[8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide
CID 71549015

Frequently Asked Questions

What is the IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate?
The IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate (CID 143612232) is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate.
What is the SMILES notation for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate?
The canonical SMILES for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate is CC(=O)OC1=C(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)C=IC=C1.
What is the InChIKey of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate?
The InChIKey is FUPGERIMXQJEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11IO4S3/c1-10(19)21-14-6-7-18-9-13(14)17(20)22-12-4-2-11(3-5-12)15-8-16(23)25-24-15/h2-9H,1H3.
What are the key properties of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate?
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate has a molecular weight of 502.38 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate is sourced from PubChem (CID 143612232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).