methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate

C12H16O2S — CID 60722456

IUPACmethyl 2-[(3-methylphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)C(C)SCc1cccc(C)c1
InChIInChI=1S/C12H16O2S/c1-9-5-4-6-11(7-9)8-15-10(2)12(13)14-3/h4-7,10H,8H2,1-3H3
InChIKeyXAICQYALPFOSID-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.79
Rot. Bonds4

About methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate

methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate (PubChem CID 60722456) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-methylphenyl)methylsulfanyl]propanoate
PubChem CID60722456
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namemethyl 2-[(3-methylphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)C(C)SCc1cccc(C)c1
InChIInChI=1S/C12H16O2S/c1-9-5-4-6-11(7-9)8-15-10(2)12(13)14-3/h4-7,10H,8H2,1-3H3
InChIKeyXAICQYALPFOSID-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate
CID 55113317
methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035822
methyl 2-[(3-methylphenyl)methylamino]propanoate
CID 60691173
3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 62771604
3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid
CID 103224281
1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one
CID 62765037
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
3-methoxy-1-(3-methylphenyl)butan-2-one
CID 79616168
methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
CID 50988546
3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide
CID 86976228
2-[(3-bromophenyl)methylsulfanyl]propanamide
CID 47095045
methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 78842701

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate?
The IUPAC name of methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate (CID 60722456) is methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate is COC(=O)C(C)SCc1cccc(C)c1.
What is the InChIKey of methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate?
The InChIKey is XAICQYALPFOSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-9-5-4-6-11(7-9)8-15-10(2)12(13)14-3/h4-7,10H,8H2,1-3H3.
What are the key properties of methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate?
methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate has a molecular weight of 224.32 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 60722456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).