S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate

C11H11ClN2O3S — CID 169457809

IUPACS-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(Cl)cc([N+](=O)[O-])c1N
InChIInChI=1S/C11H11ClN2O3S/c1-7(15)18-4-2-3-8-5-9(12)6-10(11(8)13)14(16)17/h2-3,5-6H,4,13H2,1H3
InChIKeyXILCLBPSLMPPPP-UHFFFAOYSA-N
MW286.74 g/mol
LogP3.12
Rot. Bonds4

About S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate

S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate (PubChem CID 169457809) has the molecular formula C11H11ClN2O3S and a molecular weight of 286.74 g/mol. Its IUPAC name is S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate
PubChem CID169457809
Molecular FormulaC11H11ClN2O3S
Molecular Weight286.74 g/mol
Exact Mass286.02
IUPAC NameS-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(Cl)cc([N+](=O)[O-])c1N
InChIInChI=1S/C11H11ClN2O3S/c1-7(15)18-4-2-3-8-5-9(12)6-10(11(8)13)14(16)17/h2-3,5-6H,4,13H2,1H3
InChIKeyXILCLBPSLMPPPP-UHFFFAOYSA-N
XLogP3.12
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate
CID 170480717
S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457566
4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal
CID 170482446
4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
CID 170499727
S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457805
3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile
CID 169483962
S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate
CID 169457195
S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457896
S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457664
S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate
CID 169456917
S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457165
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate (CID 169457809) is S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc(Cl)cc([N+](=O)[O-])c1N.
What is the InChIKey of S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate?
The InChIKey is XILCLBPSLMPPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3S/c1-7(15)18-4-2-3-8-5-9(12)6-10(11(8)13)14(16)17/h2-3,5-6H,4,13H2,1H3.
What are the key properties of S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate?
S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate has a molecular weight of 286.74 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).