butyl 2-propanoylsulfanylbenzoate

C14H18O3S — CID 101020594

IUPACbutyl 2-propanoylsulfanylbenzoate
SMILESCCCCOC(=O)c1ccccc1SC(=O)CC
InChIInChI=1S/C14H18O3S/c1-3-5-10-17-14(16)11-8-6-7-9-12(11)18-13(15)4-2/h6-9H,3-5,10H2,1-2H3
InChIKeyYOMDGUSSNDFYIC-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.67
Rot. Bonds6

About butyl 2-propanoylsulfanylbenzoate

butyl 2-propanoylsulfanylbenzoate (PubChem CID 101020594) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is butyl 2-propanoylsulfanylbenzoate.

Molecular Properties

Compound Namebutyl 2-propanoylsulfanylbenzoate
PubChem CID101020594
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Namebutyl 2-propanoylsulfanylbenzoate
SMILESCCCCOC(=O)c1ccccc1SC(=O)CC
InChIInChI=1S/C14H18O3S/c1-3-5-10-17-14(16)11-8-6-7-9-12(11)18-13(15)4-2/h6-9H,3-5,10H2,1-2H3
InChIKeyYOMDGUSSNDFYIC-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 35718930
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
butyl 2-methoxyperoxysulfanylbenzoate
CID 22900379
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
diicosyl benzene-1,2-dicarboxylate
CID 22491819
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of butyl 2-propanoylsulfanylbenzoate?
The IUPAC name of butyl 2-propanoylsulfanylbenzoate (CID 101020594) is butyl 2-propanoylsulfanylbenzoate.
What is the SMILES notation for butyl 2-propanoylsulfanylbenzoate?
The canonical SMILES for butyl 2-propanoylsulfanylbenzoate is CCCCOC(=O)c1ccccc1SC(=O)CC.
What is the InChIKey of butyl 2-propanoylsulfanylbenzoate?
The InChIKey is YOMDGUSSNDFYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-3-5-10-17-14(16)11-8-6-7-9-12(11)18-13(15)4-2/h6-9H,3-5,10H2,1-2H3.
What are the key properties of butyl 2-propanoylsulfanylbenzoate?
butyl 2-propanoylsulfanylbenzoate has a molecular weight of 266.36 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-propanoylsulfanylbenzoate is sourced from PubChem (CID 101020594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).