1-ethylsulfanyl-3-iodo-5-nitrobenzene

C8H8INO2S — CID 91876510

IUPAC1-ethylsulfanyl-3-iodo-5-nitrobenzene
SMILESCCSc1cc(I)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8INO2S/c1-2-13-8-4-6(9)3-7(5-8)10(11)12/h3-5H,2H2,1H3
InChIKeyHUTXTXVXYQFPSN-UHFFFAOYSA-N
MW309.13 g/mol
LogP3.31
Rot. Bonds3

About 1-ethylsulfanyl-3-iodo-5-nitrobenzene

1-ethylsulfanyl-3-iodo-5-nitrobenzene (PubChem CID 91876510) has the molecular formula C8H8INO2S and a molecular weight of 309.13 g/mol. Its IUPAC name is 1-ethylsulfanyl-3-iodo-5-nitrobenzene.

Molecular Properties

Compound Name1-ethylsulfanyl-3-iodo-5-nitrobenzene
PubChem CID91876510
Molecular FormulaC8H8INO2S
Molecular Weight309.13 g/mol
Exact Mass308.93
IUPAC Name1-ethylsulfanyl-3-iodo-5-nitrobenzene
SMILESCCSc1cc(I)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8INO2S/c1-2-13-8-4-6(9)3-7(5-8)10(11)12/h3-5H,2H2,1H3
InChIKeyHUTXTXVXYQFPSN-UHFFFAOYSA-N
XLogP3.31
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethylsulfanyl-5-nitro-N-propylaniline
CID 80888712
1-iodo-3-methyl-5-nitrobenzene
CID 19735219
bis(propan-1-amine);1,3,5-trinitrobenzene
CID 71444758
1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene)
CID 139194345
1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene
CID 162138503
N-ethyl-3-nitro-5-propylsulfanylaniline
CID 80888355
2-(3-methyl-5-nitrophenyl)sulfanylethanol
CID 112649391
3-iodo-5-nitrobenzaldehyde
CID 71742603
1-ethenyl-3-iodo-5-nitrobenzene
CID 118269136
1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene
CID 80737157
3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol
CID 80890381
1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene
CID 91879907

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-3-iodo-5-nitrobenzene?
The IUPAC name of 1-ethylsulfanyl-3-iodo-5-nitrobenzene (CID 91876510) is 1-ethylsulfanyl-3-iodo-5-nitrobenzene.
What is the SMILES notation for 1-ethylsulfanyl-3-iodo-5-nitrobenzene?
The canonical SMILES for 1-ethylsulfanyl-3-iodo-5-nitrobenzene is CCSc1cc(I)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-ethylsulfanyl-3-iodo-5-nitrobenzene?
The InChIKey is HUTXTXVXYQFPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8INO2S/c1-2-13-8-4-6(9)3-7(5-8)10(11)12/h3-5H,2H2,1H3.
What are the key properties of 1-ethylsulfanyl-3-iodo-5-nitrobenzene?
1-ethylsulfanyl-3-iodo-5-nitrobenzene has a molecular weight of 309.13 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3-iodo-5-nitrobenzene is sourced from PubChem (CID 91876510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).