methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate

C18H18O3S — CID 94779400

IUPACmethyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
SMILESCCC(=O)c1ccc(SCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C18H18O3S/c1-3-17(19)14-8-10-16(11-9-14)22-12-13-4-6-15(7-5-13)18(20)21-2/h4-11H,3,12H2,1-2H3
InChIKeyBTQGKSRYHOPDNI-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.36
Rot. Bonds6

About methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate

methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate (PubChem CID 94779400) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
PubChem CID94779400
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Namemethyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
SMILESCCC(=O)c1ccc(SCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C18H18O3S/c1-3-17(19)14-8-10-16(11-9-14)22-12-13-4-6-15(7-5-13)18(20)21-2/h4-11H,3,12H2,1-2H3
InChIKeyBTQGKSRYHOPDNI-UHFFFAOYSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-propanoylphenoxy)methyl]benzoate
CID 877977
ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153
methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 43236065
methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
CID 69486449
ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate
CID 126180258
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate
CID 121005395
methyl 4-(2-oxoethylsulfanyl)benzoate
CID 11557543
methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate
CID 155564568
1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one
CID 94779627
methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
CID 126179692
methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate
CID 58925292

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate (CID 94779400) is methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate is CCC(=O)c1ccc(SCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate?
The InChIKey is BTQGKSRYHOPDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-3-17(19)14-8-10-16(11-9-14)22-12-13-4-6-15(7-5-13)18(20)21-2/h4-11H,3,12H2,1-2H3.
What are the key properties of methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate?
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate has a molecular weight of 314.41 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 94779400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).