2-ethylsulfanyl-1-[(4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol

C13H17FN2O3S — CID 133358039

IUPAC2-ethylsulfanyl-1-[(4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
SMILESCCSC1CCC1(O)CNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O3S/c1-2-20-12-5-6-13(12,17)8-15-10-4-3-9(14)7-11(10)16(18)19/h3-4,7,12,15,17H,2,5-6,8H2,1H3
InChIKeyJZRJQEXTXQJMHC-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.79
Rot. Bonds6

About 2-ethylsulfanyl-1-[(4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol

2-ethylsulfanyl-1-[(4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol (PubChem CID 133358039) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-[(4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name2-ethylsulfanyl-1-[(4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
PubChem CID133358039
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name2-ethylsulfanyl-1-[(4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
SMILESCCSC1CCC1(O)CNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O3S/c1-2-20-12-5-6-13(12,17)8-15-10-4-3-9(14)7-11(10)16(18)19/h3-4,7,12,15,17H,2,5-6,8H2,1H3
InChIKeyJZRJQEXTXQJMHC-UHFFFAOYSA-N
XLogP2.79
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol
CID 133358014
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021
N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide
CID 96526762
1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol
CID 65122641
N,N-diethyl-2-(4-fluoro-2-nitroanilino)acetamide
CID 115593557
1-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 65110529
N-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848
methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate
CID 172582104
N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline
CID 107302339
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
2-(azetidin-3-yl)-N-(4-fluoro-2-nitrophenyl)acetamide
CID 64615986
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 107302364

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-[(4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol?
The IUPAC name of 2-ethylsulfanyl-1-[(4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol (CID 133358039) is 2-ethylsulfanyl-1-[(4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol.
What is the SMILES notation for 2-ethylsulfanyl-1-[(4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol?
The canonical SMILES for 2-ethylsulfanyl-1-[(4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol is CCSC1CCC1(O)CNc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-ethylsulfanyl-1-[(4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol?
The InChIKey is JZRJQEXTXQJMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-2-20-12-5-6-13(12,17)8-15-10-4-3-9(14)7-11(10)16(18)19/h3-4,7,12,15,17H,2,5-6,8H2,1H3.
What are the key properties of 2-ethylsulfanyl-1-[(4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol?
2-ethylsulfanyl-1-[(4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol has a molecular weight of 300.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-[(4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol is sourced from PubChem (CID 133358039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).