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

C13H10INO3S — CID 91878929

IUPAC2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene
SMILESCOc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1I
InChIInChI=1S/C13H10INO3S/c1-18-13-7-6-11(8-12(13)14)19-10-4-2-9(3-5-10)15(16)17/h2-8H,1H3
InChIKeyCEIRFPWUVLVTFD-UHFFFAOYSA-N
MW387.20 g/mol
LogP4.36
Rot. Bonds4

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

2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene (PubChem CID 91878929) has the molecular formula C13H10INO3S and a molecular weight of 387.20 g/mol. Its IUPAC name is 2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene.

Molecular Properties

Compound Name2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene
PubChem CID91878929
Molecular FormulaC13H10INO3S
Molecular Weight387.20 g/mol
Exact Mass386.94
IUPAC Name2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene
SMILESCOc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1I
InChIInChI=1S/C13H10INO3S/c1-18-13-7-6-11(8-12(13)14)19-10-4-2-9(3-5-10)15(16)17/h2-8H,1H3
InChIKeyCEIRFPWUVLVTFD-UHFFFAOYSA-N
XLogP4.36
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.20
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate
CID 91878933
1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene
CID 91879907
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
4-(4-ethylphenyl)sulfanyl-2-iodo-1-methoxybenzene
CID 91879120
(4-nitrophenyl) 3-iodo-4-methoxybenzoate
CID 23010931
2-methyl-4-(4-nitrophenyl)sulfanylphenol
CID 91879495
1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene
CID 91877782
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene
CID 91879901
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene?
The IUPAC name of 2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene (CID 91878929) is 2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene.
What is the SMILES notation for 2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene?
The canonical SMILES for 2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene is COc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1I.
What is the InChIKey of 2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene?
The InChIKey is CEIRFPWUVLVTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10INO3S/c1-18-13-7-6-11(8-12(13)14)19-10-4-2-9(3-5-10)15(16)17/h2-8H,1H3.
What are the key properties of 2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene?
2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene has a molecular weight of 387.20 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene is sourced from PubChem (CID 91878929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).