butyl 3-(4-methylphenyl)sulfanylpropanoate

C14H20O2S — CID 10824720

IUPACbutyl 3-(4-methylphenyl)sulfanylpropanoate
SMILESCCCCOC(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C14H20O2S/c1-3-4-10-16-14(15)9-11-17-13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3
InChIKeyAZZDDWVFNZYVBJ-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.82
Rot. Bonds7

About butyl 3-(4-methylphenyl)sulfanylpropanoate

butyl 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 10824720) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is butyl 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namebutyl 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID10824720
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Namebutyl 3-(4-methylphenyl)sulfanylpropanoate
SMILESCCCCOC(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C14H20O2S/c1-3-4-10-16-14(15)9-11-17-13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3
InChIKeyAZZDDWVFNZYVBJ-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 3-(4-methylphenyl)sulfanylpropanoate 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

butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate
CID 2583585
propyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 78907883
cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate
CID 86888713
butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate
CID 110189218
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
CID 175484782
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate
CID 155259679
ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
CID 69208955
butyl 3-hydroxysulfanylpropanoate
CID 170200177
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of butyl 3-(4-methylphenyl)sulfanylpropanoate (CID 10824720) is butyl 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for butyl 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for butyl 3-(4-methylphenyl)sulfanylpropanoate is CCCCOC(=O)CCSc1ccc(C)cc1.
What is the InChIKey of butyl 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is AZZDDWVFNZYVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-3-4-10-16-14(15)9-11-17-13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of butyl 3-(4-methylphenyl)sulfanylpropanoate?
butyl 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 252.38 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 10824720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).