1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene

C14H12INO2S — CID 91879907

IUPAC1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene
SMILESCCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1I
InChIInChI=1S/C14H12INO2S/c1-2-10-3-6-13(9-14(10)15)19-12-7-4-11(5-8-12)16(17)18/h3-9H,2H2,1H3
InChIKeyVNNNENQFTIINPW-UHFFFAOYSA-N
MW385.23 g/mol
LogP4.91
Rot. Bonds4

About 1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene

1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene (PubChem CID 91879907) has the molecular formula C14H12INO2S and a molecular weight of 385.23 g/mol. Its IUPAC name is 1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene
PubChem CID91879907
Molecular FormulaC14H12INO2S
Molecular Weight385.23 g/mol
Exact Mass384.96
IUPAC Name1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene
SMILESCCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1I
InChIInChI=1S/C14H12INO2S/c1-2-10-3-6-13(9-14(10)15)19-12-7-4-11(5-8-12)16(17)18/h3-9H,2H2,1H3
InChIKeyVNNNENQFTIINPW-UHFFFAOYSA-N
XLogP4.91
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 54.91
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

1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene
CID 91879901
2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene
CID 91878929
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
2-methyl-4-(4-nitrophenyl)sulfanylphenol
CID 91879495
1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene
CID 91877782
4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene
CID 91877070
1-ethyl-4-ethylsulfanyl-2-iodobenzene
CID 91876000
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine
CID 80936390
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878833

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene?
The IUPAC name of 1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene (CID 91879907) is 1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene.
What is the SMILES notation for 1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene?
The canonical SMILES for 1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene is CCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1I.
What is the InChIKey of 1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene?
The InChIKey is VNNNENQFTIINPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO2S/c1-2-10-3-6-13(9-14(10)15)19-12-7-4-11(5-8-12)16(17)18/h3-9H,2H2,1H3.
What are the key properties of 1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene?
1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene has a molecular weight of 385.23 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene is sourced from PubChem (CID 91879907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).