methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate

C11H14ClNO2S — CID 79149263

IUPACmethyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1ccc(N)c(Cl)c1
InChIInChI=1S/C11H14ClNO2S/c1-7(5-11(14)15-2)16-8-3-4-10(13)9(12)6-8/h3-4,6-7H,5,13H2,1-2H3
InChIKeyLCXDWKUNFLATJI-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.97
Rot. Bonds4

About methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate

methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate (PubChem CID 79149263) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate
PubChem CID79149263
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Namemethyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1ccc(N)c(Cl)c1
InChIInChI=1S/C11H14ClNO2S/c1-7(5-11(14)15-2)16-8-3-4-10(13)9(12)6-8/h3-4,6-7H,5,13H2,1-2H3
InChIKeyLCXDWKUNFLATJI-UHFFFAOYSA-N
XLogP2.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid
CID 79146704
methyl 3-phenylsulfanylbutanoate
CID 10750953
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate
CID 83118718
2-(4-amino-3-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 79149778
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
CID 4992492
methyl 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoate
CID 82975768
ethyl 3-(3-aminophenyl)sulfanylbutanoate
CID 79133925
2-(4-amino-3-chlorophenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 79149634
methyl 3-(4-chloro-2-cyanophenyl)sulfanylbutanoate
CID 66115308
2-(4-amino-3-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79149876
methyl 3-[(5-amino-2-pyridinyl)sulfanyl]butanoate
CID 61318239

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate?
The IUPAC name of methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate (CID 79149263) is methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate is COC(=O)CC(C)Sc1ccc(N)c(Cl)c1.
What is the InChIKey of methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate?
The InChIKey is LCXDWKUNFLATJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-7(5-11(14)15-2)16-8-3-4-10(13)9(12)6-8/h3-4,6-7H,5,13H2,1-2H3.
What are the key properties of methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate?
methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate has a molecular weight of 259.76 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 79149263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).