S-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate

C19H16OS3 — CID 141027903

IUPACS-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1=CSC(c2ccc(-c3ccccc3)cc2)S1
InChIInChI=1S/C19H16OS3/c1-2-18(20)21-12-17-13-22-19(23-17)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h2-11,13,19H,1,12H2
InChIKeyAOXKSMBYGXNATO-UHFFFAOYSA-N
MW356.54 g/mol
LogP6.12
Rot. Bonds5

About S-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate

S-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate (PubChem CID 141027903) has the molecular formula C19H16OS3 and a molecular weight of 356.54 g/mol. Its IUPAC name is S-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate
PubChem CID141027903
Molecular FormulaC19H16OS3
Molecular Weight356.54 g/mol
Exact Mass356.04
IUPAC NameS-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1=CSC(c2ccc(-c3ccccc3)cc2)S1
InChIInChI=1S/C19H16OS3/c1-2-18(20)21-12-17-13-22-19(23-17)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h2-11,13,19H,1,12H2
InChIKeyAOXKSMBYGXNATO-UHFFFAOYSA-N
XLogP6.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate (CID 141027903) is S-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1=CSC(c2ccc(-c3ccccc3)cc2)S1.
What is the InChIKey of S-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
The InChIKey is AOXKSMBYGXNATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16OS3/c1-2-18(20)21-12-17-13-22-19(23-17)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h2-11,13,19H,1,12H2.
What are the key properties of S-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
S-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate has a molecular weight of 356.54 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 141027903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).