methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate

C13H18ClNO2S — CID 55142637

IUPACmethyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate
SMILESCCNC(CCSc1cccc(Cl)c1)C(=O)OC
InChIInChI=1S/C13H18ClNO2S/c1-3-15-12(13(16)17-2)7-8-18-11-6-4-5-10(14)9-11/h4-6,9,12,15H,3,7-8H2,1-2H3
InChIKeyVESYQUMEDKAKFL-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.97
Rot. Bonds7

About methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate

methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate (PubChem CID 55142637) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate
PubChem CID55142637
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Namemethyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate
SMILESCCNC(CCSc1cccc(Cl)c1)C(=O)OC
InChIInChI=1S/C13H18ClNO2S/c1-3-15-12(13(16)17-2)7-8-18-11-6-4-5-10(14)9-11/h4-6,9,12,15H,3,7-8H2,1-2H3
InChIKeyVESYQUMEDKAKFL-UHFFFAOYSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938
methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate
CID 63034491
4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63035233
ethyl 3-(3-chlorophenyl)sulfanyl-2-(ethylamino)propanoate
CID 55101614
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate
CID 115478919
methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237839
4-(4-chlorophenyl)sulfanyl-2-(ethylamino)butanamide
CID 63035351
methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate
CID 63034318
4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)butanamide
CID 63035769
methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63033109
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890
methyl 4-benzylsulfanyl-2-(ethylamino)butanoate
CID 63034825

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate?
The IUPAC name of methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate (CID 55142637) is methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate?
The canonical SMILES for methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate is CCNC(CCSc1cccc(Cl)c1)C(=O)OC.
What is the InChIKey of methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate?
The InChIKey is VESYQUMEDKAKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-3-15-12(13(16)17-2)7-8-18-11-6-4-5-10(14)9-11/h4-6,9,12,15H,3,7-8H2,1-2H3.
What are the key properties of methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate?
methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate has a molecular weight of 287.81 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate is sourced from PubChem (CID 55142637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).