3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol

C10H12FNO4S — CID 66115176

IUPAC3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol
SMILESCOc1cc(SCCCO)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H12FNO4S/c1-16-9-6-10(17-4-2-3-13)8(12(14)15)5-7(9)11/h5-6,13H,2-4H2,1H3
InChIKeyPIWMIEHINLBTOA-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.22
Rot. Bonds6

About 3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol

3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol (PubChem CID 66115176) has the molecular formula C10H12FNO4S and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol
PubChem CID66115176
Molecular FormulaC10H12FNO4S
Molecular Weight261.27 g/mol
Exact Mass261.05
IUPAC Name3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol
SMILESCOc1cc(SCCCO)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H12FNO4S/c1-16-9-6-10(17-4-2-3-13)8(12(14)15)5-7(9)11/h5-6,13H,2-4H2,1H3
InChIKeyPIWMIEHINLBTOA-UHFFFAOYSA-N
XLogP2.22
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 63598332
2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid
CID 107260086
3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol
CID 55217035
2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol
CID 66110883
3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
CID 63597608
6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152
3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol
CID 66113168
2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid
CID 81078496
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-methoxypropan-2-ol
CID 63600107
2-(4-fluoro-5-methoxy-2-nitrophenoxy)ethanamine
CID 63598346
N-ethyl-3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-amine
CID 63597479
2-fluoro-4-nitro-5-propylsulfanylbenzoic acid
CID 104700174

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol?
The IUPAC name of 3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol (CID 66115176) is 3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol.
What is the SMILES notation for 3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol?
The canonical SMILES for 3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol is COc1cc(SCCCO)c([N+](=O)[O-])cc1F.
What is the InChIKey of 3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol?
The InChIKey is PIWMIEHINLBTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO4S/c1-16-9-6-10(17-4-2-3-13)8(12(14)15)5-7(9)11/h5-6,13H,2-4H2,1H3.
What are the key properties of 3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol?
3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol has a molecular weight of 261.27 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol is sourced from PubChem (CID 66115176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).