methyl 4-[butyl(pent-4-enyl)amino]sulfanylbenzoate

C17H25NO2S — CID 15129454

IUPACmethyl 4-[butyl(pent-4-enyl)amino]sulfanylbenzoate
SMILESC=CCCCN(CCCC)Sc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H25NO2S/c1-4-6-8-14-18(13-7-5-2)21-16-11-9-15(10-12-16)17(19)20-3/h4,9-12H,1,5-8,13-14H2,2-3H3
InChIKeyXXJMTIJRTWJGIJ-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.55
Rot. Bonds10

About methyl 4-[butyl(pent-4-enyl)amino]sulfanylbenzoate

methyl 4-[butyl(pent-4-enyl)amino]sulfanylbenzoate (PubChem CID 15129454) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is methyl 4-[butyl(pent-4-enyl)amino]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[butyl(pent-4-enyl)amino]sulfanylbenzoate
PubChem CID15129454
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Namemethyl 4-[butyl(pent-4-enyl)amino]sulfanylbenzoate
SMILESC=CCCCN(CCCC)Sc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H25NO2S/c1-4-6-8-14-18(13-7-5-2)21-16-11-9-15(10-12-16)17(19)20-3/h4,9-12H,1,5-8,13-14H2,2-3H3
InChIKeyXXJMTIJRTWJGIJ-UHFFFAOYSA-N
XLogP4.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[butyl(pent-4-enyl)amino]sulfanylbenzoate?
The IUPAC name of methyl 4-[butyl(pent-4-enyl)amino]sulfanylbenzoate (CID 15129454) is methyl 4-[butyl(pent-4-enyl)amino]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[butyl(pent-4-enyl)amino]sulfanylbenzoate?
The canonical SMILES for methyl 4-[butyl(pent-4-enyl)amino]sulfanylbenzoate is C=CCCCN(CCCC)Sc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[butyl(pent-4-enyl)amino]sulfanylbenzoate?
The InChIKey is XXJMTIJRTWJGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-4-6-8-14-18(13-7-5-2)21-16-11-9-15(10-12-16)17(19)20-3/h4,9-12H,1,5-8,13-14H2,2-3H3.
What are the key properties of methyl 4-[butyl(pent-4-enyl)amino]sulfanylbenzoate?
methyl 4-[butyl(pent-4-enyl)amino]sulfanylbenzoate has a molecular weight of 307.46 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[butyl(pent-4-enyl)amino]sulfanylbenzoate is sourced from PubChem (CID 15129454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).