benzoyl 2-(3-sulfanylpentyl)benzoate

C19H20O3S — CID 174771452

IUPACbenzoyl 2-(3-sulfanylpentyl)benzoate
SMILESCCC(S)CCc1ccccc1C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C19H20O3S/c1-2-16(23)13-12-14-8-6-7-11-17(14)19(21)22-18(20)15-9-4-3-5-10-15/h3-11,16,23H,2,12-13H2,1H3
InChIKeyNCGLEMKRXNEQHU-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.32
Rot. Bonds6

About benzoyl 2-(3-sulfanylpentyl)benzoate

benzoyl 2-(3-sulfanylpentyl)benzoate (PubChem CID 174771452) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is benzoyl 2-(3-sulfanylpentyl)benzoate.

Molecular Properties

Compound Namebenzoyl 2-(3-sulfanylpentyl)benzoate
PubChem CID174771452
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Namebenzoyl 2-(3-sulfanylpentyl)benzoate
SMILESCCC(S)CCc1ccccc1C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C19H20O3S/c1-2-16(23)13-12-14-8-6-7-11-17(14)19(21)22-18(20)15-9-4-3-5-10-15/h3-11,16,23H,2,12-13H2,1H3
InChIKeyNCGLEMKRXNEQHU-UHFFFAOYSA-N
XLogP4.32
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 174739089
CID 174739089
(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
[2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate
CID 175042843
benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
bis(2-propylbenzoyl) 2,4-dimethylpentanedioate
CID 172807376
benzoyl benzoate;methylperoxymethane
CID 88758305
benzoyloxycarbonyl 2,4-dipropylbenzoate
CID 175108274
methyl 2-(3-oxo-3-phenylpropyl)benzoate
CID 122221957
benzoyloxycarbonyl 2-ethyl-4-methylbenzoate
CID 175113899
4-[2-(4-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57485280
5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 141440230

Frequently Asked Questions

What is the IUPAC name of benzoyl 2-(3-sulfanylpentyl)benzoate?
The IUPAC name of benzoyl 2-(3-sulfanylpentyl)benzoate (CID 174771452) is benzoyl 2-(3-sulfanylpentyl)benzoate.
What is the SMILES notation for benzoyl 2-(3-sulfanylpentyl)benzoate?
The canonical SMILES for benzoyl 2-(3-sulfanylpentyl)benzoate is CCC(S)CCc1ccccc1C(=O)OC(=O)c1ccccc1.
What is the InChIKey of benzoyl 2-(3-sulfanylpentyl)benzoate?
The InChIKey is NCGLEMKRXNEQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-2-16(23)13-12-14-8-6-7-11-17(14)19(21)22-18(20)15-9-4-3-5-10-15/h3-11,16,23H,2,12-13H2,1H3.
What are the key properties of benzoyl 2-(3-sulfanylpentyl)benzoate?
benzoyl 2-(3-sulfanylpentyl)benzoate has a molecular weight of 328.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 2-(3-sulfanylpentyl)benzoate is sourced from PubChem (CID 174771452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).