2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene

C9H7F3N2O4S — CID 44589159

IUPAC2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESCCSc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N2O4S/c1-2-19-8-6(13(15)16)3-5(9(10,11)12)4-7(8)14(17)18/h3-4H,2H2,1H3
InChIKeyJBKSYQDCCXIKGH-UHFFFAOYSA-N
MW296.23 g/mol
LogP3.63
Rot. Bonds4

About 2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene

2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene (PubChem CID 44589159) has the molecular formula C9H7F3N2O4S and a molecular weight of 296.23 g/mol. Its IUPAC name is 2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
PubChem CID44589159
Molecular FormulaC9H7F3N2O4S
Molecular Weight296.23 g/mol
Exact Mass296.01
IUPAC Name2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESCCSc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N2O4S/c1-2-19-8-6(13(15)16)3-5(9(10,11)12)4-7(8)14(17)18/h3-4H,2H2,1H3
InChIKeyJBKSYQDCCXIKGH-UHFFFAOYSA-N
XLogP3.63
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 53.63
H-Bond Donors ≤ 50
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

2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171016234
2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene
CID 89493073
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
CID 4118311
N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20503007
1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene
CID 134618123
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The IUPAC name of 2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene (CID 44589159) is 2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene is CCSc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The InChIKey is JBKSYQDCCXIKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O4S/c1-2-19-8-6(13(15)16)3-5(9(10,11)12)4-7(8)14(17)18/h3-4H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene has a molecular weight of 296.23 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 44589159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).