3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol

C9H10FNO3S — CID 66113168

IUPAC3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol
SMILESO=[N+]([O-])c1c(F)cccc1SCCCO
InChIInChI=1S/C9H10FNO3S/c10-7-3-1-4-8(9(7)11(13)14)15-6-2-5-12/h1,3-4,12H,2,5-6H2
InChIKeyPCQLJEHMRGAUPD-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.21
Rot. Bonds5

About 3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol

3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol (PubChem CID 66113168) has the molecular formula C9H10FNO3S and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol
PubChem CID66113168
Molecular FormulaC9H10FNO3S
Molecular Weight231.25 g/mol
Exact Mass231.04
IUPAC Name3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol
SMILESO=[N+]([O-])c1c(F)cccc1SCCCO
InChIInChI=1S/C9H10FNO3S/c10-7-3-1-4-8(9(7)11(13)14)15-6-2-5-12/h1,3-4,12H,2,5-6H2
InChIKeyPCQLJEHMRGAUPD-UHFFFAOYSA-N
XLogP2.21
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(3-hydrazinyl-2-nitrophenyl)sulfanylethanol
CID 80921748
3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol
CID 66114322
3-butylsulfanyl-2-nitroaniline
CID 11042431
(3-fluoro-2-nitrophenyl)methanol
CID 57368636
2-nitro-3-pentylsulfanylaniline
CID 107765311
3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol
CID 66115176
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853
3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 114066348
5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol
CID 107201821
2-(3-fluoro-2-nitrophenyl)sulfanylpyrimidine-4,6-diamine
CID 62688960
3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 115992192
3-butylsulfanyl-2-nitro-N-propylaniline
CID 80883975

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol?
The IUPAC name of 3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol (CID 66113168) is 3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol.
What is the SMILES notation for 3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol?
The canonical SMILES for 3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol is O=[N+]([O-])c1c(F)cccc1SCCCO.
What is the InChIKey of 3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol?
The InChIKey is PCQLJEHMRGAUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO3S/c10-7-3-1-4-8(9(7)11(13)14)15-6-2-5-12/h1,3-4,12H,2,5-6H2.
What are the key properties of 3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol?
3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol has a molecular weight of 231.25 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol is sourced from PubChem (CID 66113168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).