5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate

C15H22N2O2S — CID 145365774

IUPAC5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCNCSc1ccccc1N
InChIInChI=1S/C15H22N2O2S/c1-2-15(18)19-11-7-3-6-10-17-12-20-14-9-5-4-8-13(14)16/h2,4-5,8-9,17H,1,3,6-7,10-12,16H2
InChIKeyLOQYMBVPJRTLSH-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.81
Rot. Bonds10

About 5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate

5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate (PubChem CID 145365774) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate.

Molecular Properties

Compound Name5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate
PubChem CID145365774
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCNCSc1ccccc1N
InChIInChI=1S/C15H22N2O2S/c1-2-15(18)19-11-7-3-6-10-17-12-20-14-9-5-4-8-13(14)16/h2,4-5,8-9,17H,1,3,6-7,10-12,16H2
InChIKeyLOQYMBVPJRTLSH-UHFFFAOYSA-N
XLogP2.81
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate
CID 118222523
6-(1-formylnaphthalen-2-yl)oxyhexyl prop-2-enoate
CID 20798470
5-[(2-phenylbenzoyl)amino]pentyl prop-2-enoate
CID 171768588
butyl prop-2-enoate;1,2-xylene
CID 70409011
2-naphthalen-1-ylsulfanylethyl prop-2-enoate
CID 57077168
4-(2,5-diaminophenoxy)butyl prop-2-enoate
CID 142701186
6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
2-formamidoethyl prop-2-enoate
CID 18401312

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate?
The IUPAC name of 5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate (CID 145365774) is 5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate.
What is the SMILES notation for 5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate?
The canonical SMILES for 5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate is C=CC(=O)OCCCCCNCSc1ccccc1N.
What is the InChIKey of 5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate?
The InChIKey is LOQYMBVPJRTLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-15(18)19-11-7-3-6-10-17-12-20-14-9-5-4-8-13(14)16/h2,4-5,8-9,17H,1,3,6-7,10-12,16H2.
What are the key properties of 5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate?
5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate has a molecular weight of 294.42 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate is sourced from PubChem (CID 145365774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).