propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate

C18H21NO2S — CID 94804930

IUPACpropan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate
SMILESCC(C)OC(=O)c1cccc(CSCc2ccc(N)cc2)c1
InChIInChI=1S/C18H21NO2S/c1-13(2)21-18(20)16-5-3-4-15(10-16)12-22-11-14-6-8-17(19)9-7-14/h3-10,13H,11-12,19H2,1-2H3
InChIKeyAFUUKWBPQAWECF-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.27
Rot. Bonds6

About propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate

propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate (PubChem CID 94804930) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate
PubChem CID94804930
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Namepropan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate
SMILESCC(C)OC(=O)c1cccc(CSCc2ccc(N)cc2)c1
InChIInChI=1S/C18H21NO2S/c1-13(2)21-18(20)16-5-3-4-15(10-16)12-22-11-14-6-8-17(19)9-7-14/h3-10,13H,11-12,19H2,1-2H3
InChIKeyAFUUKWBPQAWECF-UHFFFAOYSA-N
XLogP4.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethane;propan-2-yl 3-(chloromethyl)benzoate
CID 145065930
propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate
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propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate
CID 82179930
propan-2-yl 4-(methylsulfanylmethyl)benzoate
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propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate
CID 82180859
methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate
CID 79133291
methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
CID 79827002
methyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate
CID 8775923
4-methylpentan-2-yl 3-(aminomethyl)benzoate
CID 61278416
(2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate
CID 54943232
butan-2-yl 3-(aminomethyl)benzoate
CID 60903488
propan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate
CID 82342755

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate?
The IUPAC name of propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate (CID 94804930) is propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate.
What is the SMILES notation for propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate?
The canonical SMILES for propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate is CC(C)OC(=O)c1cccc(CSCc2ccc(N)cc2)c1.
What is the InChIKey of propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate?
The InChIKey is AFUUKWBPQAWECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-13(2)21-18(20)16-5-3-4-15(10-16)12-22-11-14-6-8-17(19)9-7-14/h3-10,13H,11-12,19H2,1-2H3.
What are the key properties of propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate?
propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate has a molecular weight of 315.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate is sourced from PubChem (CID 94804930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).