1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone

C11H13NOS — CID 169455613

IUPAC1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone
SMILESCC(=O)c1cc(C=CCS)ccc1N
InChIInChI=1S/C11H13NOS/c1-8(13)10-7-9(3-2-6-14)4-5-11(10)12/h2-5,7,14H,6,12H2,1H3
InChIKeyXUZBBBDBHFXZOT-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.41
Rot. Bonds3

About 1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone

1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone (PubChem CID 169455613) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone
PubChem CID169455613
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone
SMILESCC(=O)c1cc(C=CCS)ccc1N
InChIInChI=1S/C11H13NOS/c1-8(13)10-7-9(3-2-6-14)4-5-11(10)12/h2-5,7,14H,6,12H2,1H3
InChIKeyXUZBBBDBHFXZOT-UHFFFAOYSA-N
XLogP2.41
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-5-(3-sulfanylprop-1-enyl)benzoate
CID 169456048
1-[2-hydroxy-4-(3-sulfanylprop-1-enyl)phenyl]ethanone
CID 169455427
2-hydroxy-5-(3-sulfanylprop-1-enyl)benzamide
CID 169455593
2-amino-5-(4-hydroxybut-1-enyl)benzoic acid
CID 170476973
3-(4-amino-3-nitrophenyl)prop-2-ene-1-thiol
CID 169455520
1-[2-chloro-5-(4-sulfanylbut-1-enyl)phenyl]ethanone
CID 170478619
5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
CID 170480540
methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate
CID 169455740
3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol
CID 169455519
methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169455681
ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
CID 169458101
1-(2-amino-5-tert-butylphenyl)ethanone
CID 83988010

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone (CID 169455613) is 1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone is CC(=O)c1cc(C=CCS)ccc1N.
What is the InChIKey of 1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone?
The InChIKey is XUZBBBDBHFXZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-8(13)10-7-9(3-2-6-14)4-5-11(10)12/h2-5,7,14H,6,12H2,1H3.
What are the key properties of 1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone?
1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone has a molecular weight of 207.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone is sourced from PubChem (CID 169455613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).