butyl 3-(4-chlorophenyl)sulfanylpropanoate

C13H17ClO2S — CID 16750592

IUPACbutyl 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCCCCOC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2S/c1-2-3-9-16-13(15)8-10-17-12-6-4-11(14)5-7-12/h4-7H,2-3,8-10H2,1H3
InChIKeyZXGXRRDLSYSXQQ-UHFFFAOYSA-N
MW272.80 g/mol
LogP4.17
Rot. Bonds7

About butyl 3-(4-chlorophenyl)sulfanylpropanoate

butyl 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 16750592) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is butyl 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namebutyl 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID16750592
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Namebutyl 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCCCCOC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2S/c1-2-3-9-16-13(15)8-10-17-12-6-4-11(14)5-7-12/h4-7H,2-3,8-10H2,1H3
InChIKeyZXGXRRDLSYSXQQ-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(4-methylphenyl)sulfanylpropanoate
CID 10824720
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
propyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 78907883
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate
CID 110189218
butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 7927019
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate
CID 54943154
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8578363
2-(4-sulfamoylphenoxy)ethyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 8578378

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of butyl 3-(4-chlorophenyl)sulfanylpropanoate (CID 16750592) is butyl 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for butyl 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for butyl 3-(4-chlorophenyl)sulfanylpropanoate is CCCCOC(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of butyl 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is ZXGXRRDLSYSXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-2-3-9-16-13(15)8-10-17-12-6-4-11(14)5-7-12/h4-7H,2-3,8-10H2,1H3.
What are the key properties of butyl 3-(4-chlorophenyl)sulfanylpropanoate?
butyl 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 272.80 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 16750592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).