2-iodo-1-nitro-3-propylsulfanylbenzene

C9H10INO2S — CID 101002993

IUPAC2-iodo-1-nitro-3-propylsulfanylbenzene
SMILESCCCSc1cccc([N+](=O)[O-])c1I
InChIInChI=1S/C9H10INO2S/c1-2-6-14-8-5-3-4-7(9(8)10)11(12)13/h3-5H,2,6H2,1H3
InChIKeyKILPRIFXRRYLHX-UHFFFAOYSA-N
MW323.16 g/mol
LogP3.70
Rot. Bonds4

About 2-iodo-1-nitro-3-propylsulfanylbenzene

2-iodo-1-nitro-3-propylsulfanylbenzene (PubChem CID 101002993) has the molecular formula C9H10INO2S and a molecular weight of 323.16 g/mol. Its IUPAC name is 2-iodo-1-nitro-3-propylsulfanylbenzene.

Molecular Properties

Compound Name2-iodo-1-nitro-3-propylsulfanylbenzene
PubChem CID101002993
Molecular FormulaC9H10INO2S
Molecular Weight323.16 g/mol
Exact Mass322.95
IUPAC Name2-iodo-1-nitro-3-propylsulfanylbenzene
SMILESCCCSc1cccc([N+](=O)[O-])c1I
InChIInChI=1S/C9H10INO2S/c1-2-6-14-8-5-3-4-7(9(8)10)11(12)13/h3-5H,2,6H2,1H3
InChIKeyKILPRIFXRRYLHX-UHFFFAOYSA-N
XLogP3.70
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 53.70
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-butylsulfanyl-2-nitrobenzene
CID 12646349
4-methyl-2-nitro-1-propylsulfanylbenzene
CID 58521833
1-ethylsulfanyl-2-methyl-3-nitrobenzene
CID 12807067
N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64610742
3-butylsulfanyl-2-nitroaniline
CID 11042431
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
2-nitro-3-pentylsulfanylaniline
CID 107765311
1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
CID 64610735
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
2-fluoro-1-nitro-3-propan-2-ylbenzene
CID 59860466
2-fluoro-4-nitro-5-propylsulfanylbenzoic acid
CID 104700174

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-nitro-3-propylsulfanylbenzene?
The IUPAC name of 2-iodo-1-nitro-3-propylsulfanylbenzene (CID 101002993) is 2-iodo-1-nitro-3-propylsulfanylbenzene.
What is the SMILES notation for 2-iodo-1-nitro-3-propylsulfanylbenzene?
The canonical SMILES for 2-iodo-1-nitro-3-propylsulfanylbenzene is CCCSc1cccc([N+](=O)[O-])c1I.
What is the InChIKey of 2-iodo-1-nitro-3-propylsulfanylbenzene?
The InChIKey is KILPRIFXRRYLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO2S/c1-2-6-14-8-5-3-4-7(9(8)10)11(12)13/h3-5H,2,6H2,1H3.
What are the key properties of 2-iodo-1-nitro-3-propylsulfanylbenzene?
2-iodo-1-nitro-3-propylsulfanylbenzene has a molecular weight of 323.16 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-nitro-3-propylsulfanylbenzene is sourced from PubChem (CID 101002993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).