4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine

C11H15ClN2O2S — CID 66233499

IUPAC4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine
SMILESCC(N)CCSCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O2S/c1-8(13)4-5-17-7-9-2-3-10(12)6-11(9)14(15)16/h2-3,6,8H,4-5,7,13H2,1H3
InChIKeyBYUPMTFRWADLQG-UHFFFAOYSA-N
MW274.77 g/mol
LogP3.22
Rot. Bonds6

About 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine

4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine (PubChem CID 66233499) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine
PubChem CID66233499
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine
SMILESCC(N)CCSCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O2S/c1-8(13)4-5-17-7-9-2-3-10(12)6-11(9)14(15)16/h2-3,6,8H,4-5,7,13H2,1H3
InChIKeyBYUPMTFRWADLQG-UHFFFAOYSA-N
XLogP3.22
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66234620
4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine
CID 114849731
(2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 94352815
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611
4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
CID 79528493
methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate
CID 114381671
1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 114381702
1-(4-chloro-2-nitrophenyl)pentan-3-ol
CID 62100784
2-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 62102597
4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
CID 91693582
1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419975
ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
CID 79580051

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine?
The IUPAC name of 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine (CID 66233499) is 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine.
What is the SMILES notation for 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine?
The canonical SMILES for 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine is CC(N)CCSCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine?
The InChIKey is BYUPMTFRWADLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-8(13)4-5-17-7-9-2-3-10(12)6-11(9)14(15)16/h2-3,6,8H,4-5,7,13H2,1H3.
What are the key properties of 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine?
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine has a molecular weight of 274.77 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine is sourced from PubChem (CID 66233499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).