ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate

C14H20O3S — CID 62766410

IUPACethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate
SMILESCCOC(=O)CC(C)S(=O)Cc1cccc(C)c1
InChIInChI=1S/C14H20O3S/c1-4-17-14(15)9-12(3)18(16)10-13-7-5-6-11(2)8-13/h5-8,12H,4,9-10H2,1-3H3
InChIKeyIJRSHHYYETWETB-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.59
Rot. Bonds6

About ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate

ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate (PubChem CID 62766410) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate.

Molecular Properties

Compound Nameethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate
PubChem CID62766410
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Nameethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate
SMILESCCOC(=O)CC(C)S(=O)Cc1cccc(C)c1
InChIInChI=1S/C14H20O3S/c1-4-17-14(15)9-12(3)18(16)10-13-7-5-6-11(2)8-13/h5-8,12H,4,9-10H2,1-3H3
InChIKeyIJRSHHYYETWETB-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637393
2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64658206
2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 79414784
(2R)-2-[(R)-(3-methylphenyl)methylsulfinyl]-N-propylpropanamide
CID 95329730
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
(2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide
CID 95278864
3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine
CID 81333511
3-[(3-fluorophenyl)methylsulfinyl]butanoic acid
CID 66114827
2-[(3-methylphenyl)methylsulfinyl]hexanoic acid
CID 113373680
ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate
CID 103239917
N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64659965

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate?
The IUPAC name of ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate (CID 62766410) is ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate.
What is the SMILES notation for ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate?
The canonical SMILES for ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate is CCOC(=O)CC(C)S(=O)Cc1cccc(C)c1.
What is the InChIKey of ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate?
The InChIKey is IJRSHHYYETWETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-4-17-14(15)9-12(3)18(16)10-13-7-5-6-11(2)8-13/h5-8,12H,4,9-10H2,1-3H3.
What are the key properties of ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate?
ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate has a molecular weight of 268.38 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate is sourced from PubChem (CID 62766410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).