3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol

C10H12INO3S — CID 66136319

IUPAC3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol
SMILESCC(CCO)Sc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C10H12INO3S/c1-7(4-5-13)16-10-3-2-8(12(14)15)6-9(10)11/h2-3,6-7,13H,4-5H2,1H3
InChIKeyFRNNSUAAVNYULG-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.06
Rot. Bonds5

About 3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol

3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol (PubChem CID 66136319) has the molecular formula C10H12INO3S and a molecular weight of 353.18 g/mol. Its IUPAC name is 3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol
PubChem CID66136319
Molecular FormulaC10H12INO3S
Molecular Weight353.18 g/mol
Exact Mass352.96
IUPAC Name3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol
SMILESCC(CCO)Sc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C10H12INO3S/c1-7(4-5-13)16-10-3-2-8(12(14)15)6-9(10)11/h2-3,6-7,13H,4-5H2,1H3
InChIKeyFRNNSUAAVNYULG-UHFFFAOYSA-N
XLogP3.06
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
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

1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene
CID 66136311
3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol
CID 106157577
1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol
CID 66093104
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904
3-(2-methyl-4-nitrophenyl)sulfanylbutanoic acid
CID 66114364
3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol
CID 66136072
2-(2-iodo-N-methyl-4-nitroanilino)ethanol
CID 66093920
3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106158863
(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol
CID 126748954
3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol
CID 66137231
(2-iodo-5-nitrophenyl)methanol
CID 118269742
2-[4-(2-iodo-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 66092847

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol?
The IUPAC name of 3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol (CID 66136319) is 3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol.
What is the SMILES notation for 3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol?
The canonical SMILES for 3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol is CC(CCO)Sc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol?
The InChIKey is FRNNSUAAVNYULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO3S/c1-7(4-5-13)16-10-3-2-8(12(14)15)6-9(10)11/h2-3,6-7,13H,4-5H2,1H3.
What are the key properties of 3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol?
3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol has a molecular weight of 353.18 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol is sourced from PubChem (CID 66136319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).