(phenyldisulfanyl)methyl benzoate

C14H12O2S2 — CID 102400247

IUPAC(phenyldisulfanyl)methyl benzoate
SMILESO=C(OCSSc1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O2S2/c15-14(12-7-3-1-4-8-12)16-11-17-18-13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyIIPWKBJFIQUGEE-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.24
Rot. Bonds5

About (phenyldisulfanyl)methyl benzoate

(phenyldisulfanyl)methyl benzoate (PubChem CID 102400247) has the molecular formula C14H12O2S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (phenyldisulfanyl)methyl benzoate.

Molecular Properties

Compound Name(phenyldisulfanyl)methyl benzoate
PubChem CID102400247
Molecular FormulaC14H12O2S2
Molecular Weight276.38 g/mol
Exact Mass276.03
IUPAC Name(phenyldisulfanyl)methyl benzoate
SMILESO=C(OCSSc1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O2S2/c15-14(12-7-3-1-4-8-12)16-11-17-18-13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyIIPWKBJFIQUGEE-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (phenyldisulfanyl)methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxo-2-phenylsulfanylethyl) benzoate
CID 86227789
(4-methylphenyl)sulfanylmethyl benzoate
CID 90458733
phenylsulfanylmethyl 4-tert-butylbenzoate
CID 102098413
potassium hydroxymethyl benzoate
CID 22993318
2-benzoyloxyethyl benzoate;ethene
CID 67969171
phenylsulfanylmethyl 4-cyanobenzoate
CID 102471740
CID 158970570
CID 158970570
benzyl benzoate
CID 2345
ethyl 4-phenylsulfanylbenzoate
CID 15573904
2-(2-hydroxyethyldisulfanyl)ethyl benzoate
CID 135307196
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
3-benzoyloxypropanoic acid
CID 21263483

Frequently Asked Questions

What is the IUPAC name of (phenyldisulfanyl)methyl benzoate?
The IUPAC name of (phenyldisulfanyl)methyl benzoate (CID 102400247) is (phenyldisulfanyl)methyl benzoate.
What is the SMILES notation for (phenyldisulfanyl)methyl benzoate?
The canonical SMILES for (phenyldisulfanyl)methyl benzoate is O=C(OCSSc1ccccc1)c1ccccc1.
What is the InChIKey of (phenyldisulfanyl)methyl benzoate?
The InChIKey is IIPWKBJFIQUGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S2/c15-14(12-7-3-1-4-8-12)16-11-17-18-13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of (phenyldisulfanyl)methyl benzoate?
(phenyldisulfanyl)methyl benzoate has a molecular weight of 276.38 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (phenyldisulfanyl)methyl benzoate is sourced from PubChem (CID 102400247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).