1-ethylsulfanyl-2-nitro-4-(trifluoromethyl)benzene

C9H8F3NO2S — CID 1249474

IUPAC1-ethylsulfanyl-2-nitro-4-(trifluoromethyl)benzene
SMILESCCSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8F3NO2S/c1-2-16-8-4-3-6(9(10,11)12)5-7(8)13(14)15/h3-5H,2H2,1H3
InChIKeyBYMPFYTVARGUKC-UHFFFAOYSA-N
MW251.23 g/mol
LogP3.73
Rot. Bonds3

About 1-ethylsulfanyl-2-nitro-4-(trifluoromethyl)benzene

1-ethylsulfanyl-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 1249474) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is 1-ethylsulfanyl-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethylsulfanyl-2-nitro-4-(trifluoromethyl)benzene
PubChem CID1249474
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Name1-ethylsulfanyl-2-nitro-4-(trifluoromethyl)benzene
SMILESCCSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8F3NO2S/c1-2-16-8-4-3-6(9(10,11)12)5-7(8)13(14)15/h3-5H,2H2,1H3
InChIKeyBYMPFYTVARGUKC-UHFFFAOYSA-N
XLogP3.73
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Disulfide, bis(2-nitro-4-(trifluoromethyl)phenyl)
CID 13336
2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylaniline
CID 345425
alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene
CID 67667
p-((p-Nitrophenyl)thio)toluene
CID 89869
3-Amino-4-(methylthio)benzotrifluoride
CID 606105
3-{[2-Nitro-4-(trifluoromethyl)phenyl]thio}-1,2-propanediol
CID 2965100
1,3-Dinitro-2-phenylthio-5-(trifluoromethyl)benzene
CID 3403214
4-(Tert-butylsulfanyl)-3-nitrobenzenecarbaldehyde oxime
CID 9559947
2-Nitro-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)benzene
CID 236554
1-Nitro-2-tosylbenzene
CID 363133
Benzene, 1-[(4-methylphenyl)sulfinyl]-2-nitro-
CID 364238
2-Nitrophenyl 4-methylphenyl sulfide
CID 361290

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-ethylsulfanyl-2-nitro-4-(trifluoromethyl)benzene (CID 1249474) is 1-ethylsulfanyl-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethylsulfanyl-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-ethylsulfanyl-2-nitro-4-(trifluoromethyl)benzene is CCSc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-ethylsulfanyl-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is BYMPFYTVARGUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c1-2-16-8-4-3-6(9(10,11)12)5-7(8)13(14)15/h3-5H,2H2,1H3.
What are the key properties of 1-ethylsulfanyl-2-nitro-4-(trifluoromethyl)benzene?
1-ethylsulfanyl-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 251.23 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 1249474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).