methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate

C11H13ClO2S — CID 78842701

IUPACmethyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
SMILESCOC(=O)C(C)SCc1ccccc1Cl
InChIInChI=1S/C11H13ClO2S/c1-8(11(13)14-2)15-7-9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3
InChIKeyAAXPIYNMSSYCNG-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.13
Rot. Bonds4

About methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate

methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate (PubChem CID 78842701) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
PubChem CID78842701
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Namemethyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
SMILESCOC(=O)C(C)SCc1ccccc1Cl
InChIInChI=1S/C11H13ClO2S/c1-8(11(13)14-2)15-7-9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3
InChIKeyAAXPIYNMSSYCNG-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate
CID 103287985
(2R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 94038326
(2S)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 94038325
(2R)-2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopropylpropanamide
CID 95579036
2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)propan-1-one
CID 103289074
methyl 3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 43398429
methyl (2R)-3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 93035184
methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate
CID 3840531
2-[(2-chlorophenyl)methylsulfanyl]-2-fluoroacetic acid
CID 103288030
1-[(2S)-2-[(2-chlorophenyl)methylsulfanyl]propanoyl]imidazolidin-2-one
CID 99825904
methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate
CID 101493270
methyl 2-chloro-3-[(2-chlorophenyl)methylamino]propanoate
CID 103491926

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate?
The IUPAC name of methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate (CID 78842701) is methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate is COC(=O)C(C)SCc1ccccc1Cl.
What is the InChIKey of methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate?
The InChIKey is AAXPIYNMSSYCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-8(11(13)14-2)15-7-9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate?
methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate has a molecular weight of 244.74 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 78842701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).