ethyl 3-[4-(3-butoxyphenyl)sulfanyl-2-chlorophenyl]propanoate

C21H25ClO3S — CID 70850205

IUPACethyl 3-[4-(3-butoxyphenyl)sulfanyl-2-chlorophenyl]propanoate
SMILESCCCCOc1cccc(Sc2ccc(CCC(=O)OCC)c(Cl)c2)c1
InChIInChI=1S/C21H25ClO3S/c1-3-5-13-25-17-7-6-8-18(14-17)26-19-11-9-16(20(22)15-19)10-12-21(23)24-4-2/h6-9,11,14-15H,3-5,10,12-13H2,1-2H3
InChIKeyOZONSBCOWJVAIG-UHFFFAOYSA-N
MW392.95 g/mol
LogP6.17
Rot. Bonds10

About ethyl 3-[4-(3-butoxyphenyl)sulfanyl-2-chlorophenyl]propanoate

ethyl 3-[4-(3-butoxyphenyl)sulfanyl-2-chlorophenyl]propanoate (PubChem CID 70850205) has the molecular formula C21H25ClO3S and a molecular weight of 392.95 g/mol. Its IUPAC name is ethyl 3-[4-(3-butoxyphenyl)sulfanyl-2-chlorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(3-butoxyphenyl)sulfanyl-2-chlorophenyl]propanoate
PubChem CID70850205
Molecular FormulaC21H25ClO3S
Molecular Weight392.95 g/mol
Exact Mass392.12
IUPAC Nameethyl 3-[4-(3-butoxyphenyl)sulfanyl-2-chlorophenyl]propanoate
SMILESCCCCOc1cccc(Sc2ccc(CCC(=O)OCC)c(Cl)c2)c1
InChIInChI=1S/C21H25ClO3S/c1-3-5-13-25-17-7-6-8-18(14-17)26-19-11-9-16(20(22)15-19)10-12-21(23)24-4-2/h6-9,11,14-15H,3-5,10,12-13H2,1-2H3
InChIKeyOZONSBCOWJVAIG-UHFFFAOYSA-N
XLogP6.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.95
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate
CID 164576670
ethyl 3-[2-chloro-4-(3-phenylmethoxyanilino)phenyl]propanoate
CID 143046126
ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate
CID 69248089
(E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride
CID 23078219
1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate
CID 91726151
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157
[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid
CID 23094189
ethyl 3-(3-hydroxyphenoxy)propanoate
CID 156769963
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
butyl 3-(2-ethoxyphenyl)propanoate
CID 113221188
ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 51349730
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3-butoxyphenyl)sulfanyl-2-chlorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-(3-butoxyphenyl)sulfanyl-2-chlorophenyl]propanoate (CID 70850205) is ethyl 3-[4-(3-butoxyphenyl)sulfanyl-2-chlorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(3-butoxyphenyl)sulfanyl-2-chlorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(3-butoxyphenyl)sulfanyl-2-chlorophenyl]propanoate is CCCCOc1cccc(Sc2ccc(CCC(=O)OCC)c(Cl)c2)c1.
What is the InChIKey of ethyl 3-[4-(3-butoxyphenyl)sulfanyl-2-chlorophenyl]propanoate?
The InChIKey is OZONSBCOWJVAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO3S/c1-3-5-13-25-17-7-6-8-18(14-17)26-19-11-9-16(20(22)15-19)10-12-21(23)24-4-2/h6-9,11,14-15H,3-5,10,12-13H2,1-2H3.
What are the key properties of ethyl 3-[4-(3-butoxyphenyl)sulfanyl-2-chlorophenyl]propanoate?
ethyl 3-[4-(3-butoxyphenyl)sulfanyl-2-chlorophenyl]propanoate has a molecular weight of 392.95 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(3-butoxyphenyl)sulfanyl-2-chlorophenyl]propanoate is sourced from PubChem (CID 70850205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).