[4-[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]phenyl] acetate

C18H14O2S3 — CID 59431237

IUPAC[4-[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2c(-c3ccc(C)cc3)ssc2=S)cc1
InChIInChI=1S/C18H14O2S3/c1-11-3-5-14(6-4-11)17-16(18(21)23-22-17)13-7-9-15(10-8-13)20-12(2)19/h3-10H,1-2H3
InChIKeyDXIWUFXWOHCJQS-UHFFFAOYSA-N
MW358.51 g/mol
LogP6.11
Rot. Bonds3

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

[4-[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]phenyl] acetate (PubChem CID 59431237) has the molecular formula C18H14O2S3 and a molecular weight of 358.51 g/mol. Its IUPAC name is [4-[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]phenyl] acetate
PubChem CID59431237
Molecular FormulaC18H14O2S3
Molecular Weight358.51 g/mol
Exact Mass358.02
IUPAC Name[4-[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2c(-c3ccc(C)cc3)ssc2=S)cc1
InChIInChI=1S/C18H14O2S3/c1-11-3-5-14(6-4-11)17-16(18(21)23-22-17)13-7-9-15(10-8-13)20-12(2)19/h3-10H,1-2H3
InChIKeyDXIWUFXWOHCJQS-UHFFFAOYSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 56.11
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-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid
CID 89045161
(4-methylphenyl) acetate;zinc
CID 159589232
[4-(4-chloro-1,3-thiazol-5-yl)phenyl] acetate
CID 142572982
(4-methylphenyl) hydrogen carbonate
CID 19016637
bis(4-methylphenyl) carbonate;ethane
CID 145416039
(4-methylphenyl) 2-(4-acetyloxyphenyl)acetate
CID 167274281
[4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate
CID 22925936
(4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium
CID 87630302
bis(4-methylphenyl) butanedioate
CID 14740597
[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] acetate
CID 59036912
[4-[1-(4-methylphenyl)-1-phenylethyl]phenyl] acetate
CID 59408587
[4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate
CID 144857344

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]phenyl] acetate?
The IUPAC name of [4-[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]phenyl] acetate (CID 59431237) is [4-[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]phenyl] acetate?
The canonical SMILES for [4-[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2c(-c3ccc(C)cc3)ssc2=S)cc1.
What is the InChIKey of [4-[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]phenyl] acetate?
The InChIKey is DXIWUFXWOHCJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S3/c1-11-3-5-14(6-4-11)17-16(18(21)23-22-17)13-7-9-15(10-8-13)20-12(2)19/h3-10H,1-2H3.
What are the key properties of [4-[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]phenyl] acetate?
[4-[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]phenyl] acetate has a molecular weight of 358.51 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]phenyl] acetate is sourced from PubChem (CID 59431237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).