4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid

C12H13ClN2O5S — CID 79555853

IUPAC4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid
SMILESO=CNC(CCSCc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H13ClN2O5S/c13-9-1-2-11(15(19)20)8(5-9)6-21-4-3-10(12(17)18)14-7-16/h1-2,5,7,10H,3-4,6H2,(H,14,16)(H,17,18)
InChIKeyGJJNROFXWIOXFA-UHFFFAOYSA-N
MW332.77 g/mol
LogP2.07
Rot. Bonds9

About 4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid

4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid (PubChem CID 79555853) has the molecular formula C12H13ClN2O5S and a molecular weight of 332.77 g/mol. Its IUPAC name is 4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid
PubChem CID79555853
Molecular FormulaC12H13ClN2O5S
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Name4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid
SMILESO=CNC(CCSCc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H13ClN2O5S/c13-9-1-2-11(15(19)20)8(5-9)6-21-4-3-10(12(17)18)14-7-16/h1-2,5,7,10H,3-4,6H2,(H,14,16)(H,17,18)
InChIKeyGJJNROFXWIOXFA-UHFFFAOYSA-N
XLogP2.07
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid
CID 65317815
methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid
CID 79764745
ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
CID 79580051
(2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 94352815
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66233499
6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 79555356
2-[(5-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 79494947
2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid
CID 79810159
2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
CID 79580849
2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid
CID 79580843

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid?
The IUPAC name of 4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid (CID 79555853) is 4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid.
What is the SMILES notation for 4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid?
The canonical SMILES for 4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid is O=CNC(CCSCc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid?
The InChIKey is GJJNROFXWIOXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5S/c13-9-1-2-11(15(19)20)8(5-9)6-21-4-3-10(12(17)18)14-7-16/h1-2,5,7,10H,3-4,6H2,(H,14,16)(H,17,18).
What are the key properties of 4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid?
4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid has a molecular weight of 332.77 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid is sourced from PubChem (CID 79555853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).