methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate

C14H17ClO3S — CID 82553568

IUPACmethyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate
SMILESCCCSc1ccc(Cl)cc1C(=O)CCC(=O)OC
InChIInChI=1S/C14H17ClO3S/c1-3-8-19-13-6-4-10(15)9-11(13)12(16)5-7-14(17)18-2/h4,6,9H,3,5,7-8H2,1-2H3
InChIKeyOAVROPPCMSRGAH-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.98
Rot. Bonds7

About methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate

methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate (PubChem CID 82553568) has the molecular formula C14H17ClO3S and a molecular weight of 300.81 g/mol. Its IUPAC name is methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate
PubChem CID82553568
Molecular FormulaC14H17ClO3S
Molecular Weight300.81 g/mol
Exact Mass300.06
IUPAC Namemethyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate
SMILESCCCSc1ccc(Cl)cc1C(=O)CCC(=O)OC
InChIInChI=1S/C14H17ClO3S/c1-3-8-19-13-6-4-10(15)9-11(13)12(16)5-7-14(17)18-2/h4,6,9H,3,5,7-8H2,1-2H3
InChIKeyOAVROPPCMSRGAH-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-chloro-2-propylsulfanylbenzoate
CID 82553574
methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82550072
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate
CID 117034051
methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate
CID 146009527
methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 114865525
methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate
CID 146010482
methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606
4-(5-chloro-2-propylsulfanylphenyl)butanoic acid
CID 82264644
methyl 4-(2-chloro-5-fluorophenyl)-4-oxobutanoate
CID 146009733
ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 24727740
methyl 4-(2,4-dichloroanilino)-4-oxobutanoate
CID 823383

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate (CID 82553568) is methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate is CCCSc1ccc(Cl)cc1C(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate?
The InChIKey is OAVROPPCMSRGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3S/c1-3-8-19-13-6-4-10(15)9-11(13)12(16)5-7-14(17)18-2/h4,6,9H,3,5,7-8H2,1-2H3.
What are the key properties of methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate?
methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate has a molecular weight of 300.81 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate is sourced from PubChem (CID 82553568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).