(1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate

C17H23ClO4S — CID 110189608

IUPAC(1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate
SMILESCCCCOC(=O)C(CCSCC)OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO4S/c1-3-5-11-21-17(20)15(10-12-23-4-2)22-16(19)13-6-8-14(18)9-7-13/h6-9,15H,3-5,10-12H2,1-2H3
InChIKeyVRZRZZHKRUNGAV-UHFFFAOYSA-N
MW358.89 g/mol
LogP4.35
Rot. Bonds10

About (1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate

(1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate (PubChem CID 110189608) has the molecular formula C17H23ClO4S and a molecular weight of 358.89 g/mol. Its IUPAC name is (1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate
PubChem CID110189608
Molecular FormulaC17H23ClO4S
Molecular Weight358.89 g/mol
Exact Mass358.10
IUPAC Name(1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate
SMILESCCCCOC(=O)C(CCSCC)OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO4S/c1-3-5-11-21-17(20)15(10-12-23-4-2)22-16(19)13-6-8-14(18)9-7-13/h6-9,15H,3-5,10-12H2,1-2H3
InChIKeyVRZRZZHKRUNGAV-UHFFFAOYSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate
CID 22976789
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
[(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate
CID 154585613
butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 7927019
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
butyl N-[3-[(4-chlorobenzoyl)amino]-2-hydroxypropyl]carbamate
CID 145027142
1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate
CID 91692843
butyl 3-chloro-4-fluorobenzoate
CID 79020284
butyl 4-chloro-3-fluorobenzoate
CID 107989502
butyl 4-(hydroxymethyl)benzoate
CID 54464600
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126189583
hexyl 2-(4-chlorophenyl)-2-oxoacetate
CID 54193037

Frequently Asked Questions

What is the IUPAC name of (1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate?
The IUPAC name of (1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate (CID 110189608) is (1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate.
What is the SMILES notation for (1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate?
The canonical SMILES for (1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate is CCCCOC(=O)C(CCSCC)OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate?
The InChIKey is VRZRZZHKRUNGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4S/c1-3-5-11-21-17(20)15(10-12-23-4-2)22-16(19)13-6-8-14(18)9-7-13/h6-9,15H,3-5,10-12H2,1-2H3.
What are the key properties of (1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate?
(1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate has a molecular weight of 358.89 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate is sourced from PubChem (CID 110189608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).