methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate

C16H17NO2S — CID 91880136

IUPACmethyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate
SMILESCCc1cc(Sc2ccc(N)cc2)ccc1C(=O)OC
InChIInChI=1S/C16H17NO2S/c1-3-11-10-14(8-9-15(11)16(18)19-2)20-13-6-4-12(17)5-7-13/h4-10H,3,17H2,1-2H3
InChIKeyYBBSBGPGGPYQNE-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.77
Rot. Bonds4

About methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate

methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate (PubChem CID 91880136) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate
PubChem CID91880136
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Namemethyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate
SMILESCCc1cc(Sc2ccc(N)cc2)ccc1C(=O)OC
InChIInChI=1S/C16H17NO2S/c1-3-11-10-14(8-9-15(11)16(18)19-2)20-13-6-4-12(17)5-7-13/h4-10H,3,17H2,1-2H3
InChIKeyYBBSBGPGGPYQNE-UHFFFAOYSA-N
XLogP3.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.77
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

methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate
CID 91879403
methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate
CID 91878501
methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate
CID 12616213
4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid
CID 91880013
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
methyl 2-ethyl-5-methylsulfanylbenzoate
CID 91880894
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 58500816
methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate
CID 134648398
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
methyl 4-amino-2-(cyanomethyl)benzoate
CID 90165575
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate?
The IUPAC name of methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate (CID 91880136) is methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate.
What is the SMILES notation for methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate?
The canonical SMILES for methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate is CCc1cc(Sc2ccc(N)cc2)ccc1C(=O)OC.
What is the InChIKey of methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate?
The InChIKey is YBBSBGPGGPYQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-3-11-10-14(8-9-15(11)16(18)19-2)20-13-6-4-12(17)5-7-13/h4-10H,3,17H2,1-2H3.
What are the key properties of methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate?
methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate has a molecular weight of 287.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate is sourced from PubChem (CID 91880136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).