methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate

C11H13ClO3S — CID 117034051

IUPACmethyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(Cl)ccc1OC
InChIInChI=1S/C11H13ClO3S/c1-14-9-4-3-8(12)7-10(9)16-6-5-11(13)15-2/h3-4,7H,5-6H2,1-2H3
InChIKeyKXQUQUVRDVLZIB-UHFFFAOYSA-N
MW260.74 g/mol
LogP3.00
Rot. Bonds5

About methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate

methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate (PubChem CID 117034051) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate
PubChem CID117034051
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Namemethyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(Cl)ccc1OC
InChIInChI=1S/C11H13ClO3S/c1-14-9-4-3-8(12)7-10(9)16-6-5-11(13)15-2/h3-4,7H,5-6H2,1-2H3
InChIKeyKXQUQUVRDVLZIB-UHFFFAOYSA-N
XLogP3.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 114865525
(5-chloro-2-methoxyphenyl)sulfanylformic acid
CID 117033458
methyl 3-(2-fluoro-3-methoxyphenyl)sulfanylpropanoate
CID 155035663
N-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 1337784
methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate
CID 82553568
4-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]benzamide
CID 91233787
methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate
CID 70925530
methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
CID 117034036
methyl 2-(2-methoxy-5-methylphenyl)sulfanylacetate
CID 117033992
(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
CID 14661643
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate (CID 117034051) is methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate is COC(=O)CCSc1cc(Cl)ccc1OC.
What is the InChIKey of methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate?
The InChIKey is KXQUQUVRDVLZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-14-9-4-3-8(12)7-10(9)16-6-5-11(13)15-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate?
methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate has a molecular weight of 260.74 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate is sourced from PubChem (CID 117034051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).