methyl 3-amino-4-pentylsulfanylbenzoate

C13H19NO2S — CID 107752910

IUPACmethyl 3-amino-4-pentylsulfanylbenzoate
SMILESCCCCCSc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C13H19NO2S/c1-3-4-5-8-17-12-7-6-10(9-11(12)14)13(15)16-2/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyMWKCURKZPRTCOV-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.34
Rot. Bonds6

About methyl 3-amino-4-pentylsulfanylbenzoate

methyl 3-amino-4-pentylsulfanylbenzoate (PubChem CID 107752910) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl 3-amino-4-pentylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-pentylsulfanylbenzoate
PubChem CID107752910
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl 3-amino-4-pentylsulfanylbenzoate
SMILESCCCCCSc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C13H19NO2S/c1-3-4-5-8-17-12-7-6-10(9-11(12)14)13(15)16-2/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyMWKCURKZPRTCOV-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-pentylsulfanylbenzoate?
The IUPAC name of methyl 3-amino-4-pentylsulfanylbenzoate (CID 107752910) is methyl 3-amino-4-pentylsulfanylbenzoate.
What is the SMILES notation for methyl 3-amino-4-pentylsulfanylbenzoate?
The canonical SMILES for methyl 3-amino-4-pentylsulfanylbenzoate is CCCCCSc1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-pentylsulfanylbenzoate?
The InChIKey is MWKCURKZPRTCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-4-5-8-17-12-7-6-10(9-11(12)14)13(15)16-2/h6-7,9H,3-5,8,14H2,1-2H3.
What are the key properties of methyl 3-amino-4-pentylsulfanylbenzoate?
methyl 3-amino-4-pentylsulfanylbenzoate has a molecular weight of 253.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-pentylsulfanylbenzoate is sourced from PubChem (CID 107752910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).