(2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane

C9H12FNO2S — CID 126615200

IUPAC(2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane
SMILESCS(C)(C)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C9H12FNO2S/c1-14(2,3)9-5-4-7(11(12)13)6-8(9)10/h4-6H,1-3H3
InChIKeyBCXPIFQXQKNAGC-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.79
Rot. Bonds2

About (2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane

(2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane (PubChem CID 126615200) has the molecular formula C9H12FNO2S and a molecular weight of 217.26 g/mol. Its IUPAC name is (2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name(2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane
PubChem CID126615200
Molecular FormulaC9H12FNO2S
Molecular Weight217.26 g/mol
Exact Mass217.06
IUPAC Name(2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane
SMILESCS(C)(C)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C9H12FNO2S/c1-14(2,3)9-5-4-7(11(12)13)6-8(9)10/h4-6H,1-3H3
InChIKeyBCXPIFQXQKNAGC-UHFFFAOYSA-N
XLogP2.79
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluoro-N-methoxy-4-nitrobenzenesulfonamide
CID 61072233
2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide
CID 54978632
ethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate
CID 87598940
N-cyclopropyl-2-fluoro-4-nitrobenzenesulfonamide
CID 61060866
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
CID 115362999
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
CID 103918620
1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea
CID 91508875
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146
(3R)-1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975127
2-fluoro-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297857

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane?
The IUPAC name of (2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane (CID 126615200) is (2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane.
What is the SMILES notation for (2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane?
The canonical SMILES for (2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane is CS(C)(C)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of (2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane?
The InChIKey is BCXPIFQXQKNAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2S/c1-14(2,3)9-5-4-7(11(12)13)6-8(9)10/h4-6H,1-3H3.
What are the key properties of (2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane?
(2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane has a molecular weight of 217.26 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane is sourced from PubChem (CID 126615200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).