S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate

C12H13ClN2O3S — CID 170480717

IUPACS-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(Cl)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H13ClN2O3S/c1-8(16)19-5-3-2-4-9-6-10(13)7-11(12(9)14)15(17)18/h2,4,6-7H,3,5,14H2,1H3
InChIKeyDBKHFCYLCGCJNR-UHFFFAOYSA-N
MW300.77 g/mol
LogP3.51
Rot. Bonds5

About S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate

S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate (PubChem CID 170480717) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate
PubChem CID170480717
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC NameS-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(Cl)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H13ClN2O3S/c1-8(16)19-5-3-2-4-9-6-10(13)7-11(12(9)14)15(17)18/h2,4,6-7H,3,5,14H2,1H3
InChIKeyDBKHFCYLCGCJNR-UHFFFAOYSA-N
XLogP3.51
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 53.51
H-Bond Donors ≤ 51
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': '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-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457809
4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
CID 170499727
S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate
CID 170480778
4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal
CID 170482446
S-[4-(2,5-difluoro-4-nitrophenyl)but-3-enyl] ethanethioate
CID 170480781
S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457566
5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid
CID 170481002
S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate
CID 170479823
3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile
CID 169483962
S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate
CID 170480478
S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate
CID 170481068
S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170479685

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate (CID 170480717) is S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cc(Cl)cc([N+](=O)[O-])c1N.
What is the InChIKey of S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate?
The InChIKey is DBKHFCYLCGCJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-8(16)19-5-3-2-4-9-6-10(13)7-11(12(9)14)15(17)18/h2,4,6-7H,3,5,14H2,1H3.
What are the key properties of S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate?
S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate has a molecular weight of 300.77 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).