propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate

C13H19NO2S — CID 82179930

IUPACpropan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate
SMILESCC(C)OC(=O)c1ccc(CSCCN)cc1
InChIInChI=1S/C13H19NO2S/c1-10(2)16-13(15)12-5-3-11(4-6-12)9-17-8-7-14/h3-6,10H,7-9,14H2,1-2H3
InChIKeyAKTKBMBPVZOFOF-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.44
Rot. Bonds6

About propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate

propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate (PubChem CID 82179930) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate
PubChem CID82179930
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namepropan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate
SMILESCC(C)OC(=O)c1ccc(CSCCN)cc1
InChIInChI=1S/C13H19NO2S/c1-10(2)16-13(15)12-5-3-11(4-6-12)9-17-8-7-14/h3-6,10H,7-9,14H2,1-2H3
InChIKeyAKTKBMBPVZOFOF-UHFFFAOYSA-N
XLogP2.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(methylsulfanylmethyl)benzoate
CID 78907964
propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate
CID 82180859
propan-2-yl 4-ethylbenzoate
CID 583760
propan-2-yl 4-(hydroxymethyl)benzoate
CID 78907782
propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate
CID 94804930
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide
CID 66226072
propan-2-yl 4-[(4-bromobenzoyl)oxymethyl]benzoate
CID 1305384
propan-2-yl 4-acetylbenzoate
CID 10878303
propan-2-yl 4-(3-chloropropyl)benzoate
CID 133056117
2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414
propan-2-yl 4-[(4-methoxybenzoyl)oxymethyl]benzoate
CID 925812

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate?
The IUPAC name of propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate (CID 82179930) is propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate.
What is the SMILES notation for propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate?
The canonical SMILES for propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate is CC(C)OC(=O)c1ccc(CSCCN)cc1.
What is the InChIKey of propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate?
The InChIKey is AKTKBMBPVZOFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(2)16-13(15)12-5-3-11(4-6-12)9-17-8-7-14/h3-6,10H,7-9,14H2,1-2H3.
What are the key properties of propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate?
propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate has a molecular weight of 253.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate is sourced from PubChem (CID 82179930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).