S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate

C15H15NOS — CID 169457957

IUPACS-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2cc(N)ccc2c1
InChIInChI=1S/C15H15NOS/c1-11(17)18-8-2-3-12-4-5-14-10-15(16)7-6-13(14)9-12/h2-7,9-10H,8,16H2,1H3
InChIKeyHSPZQVKOOGTOMT-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.71
Rot. Bonds3

About S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate

S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate (PubChem CID 169457957) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
PubChem CID169457957
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC NameS-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2cc(N)ccc2c1
InChIInChI=1S/C15H15NOS/c1-11(17)18-8-2-3-12-4-5-14-10-15(16)7-6-13(14)9-12/h2-7,9-10H,8,16H2,1H3
InChIKeyHSPZQVKOOGTOMT-UHFFFAOYSA-N
XLogP3.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
CID 169456879
S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate
CID 169457974
S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate
CID 169457351
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457165
ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
CID 169458101
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246
S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169456909
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457210

Frequently Asked Questions

What is the IUPAC name of S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate (CID 169457957) is S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc2cc(N)ccc2c1.
What is the InChIKey of S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is HSPZQVKOOGTOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c1-11(17)18-8-2-3-12-4-5-14-10-15(16)7-6-13(14)9-12/h2-7,9-10H,8,16H2,1H3.
What are the key properties of S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate?
S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 257.36 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).