3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol

C11H14FNO3S — CID 107349727

IUPAC3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H14FNO3S/c1-8(5-6-14)17-7-9-3-2-4-10(11(9)12)13(15)16/h2-4,8,14H,5-7H2,1H3
InChIKeyIENCWIFFBXDFLU-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.74
Rot. Bonds6

About 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol

3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol (PubChem CID 107349727) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol
PubChem CID107349727
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC Name3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H14FNO3S/c1-8(5-6-14)17-7-9-3-2-4-10(11(9)12)13(15)16/h2-4,8,14H,5-7H2,1H3
InChIKeyIENCWIFFBXDFLU-UHFFFAOYSA-N
XLogP2.74
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 107353498
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160682
2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene
CID 107349685
3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol
CID 107350511
(2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate
CID 107353670
3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 107349553
1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine
CID 107350066
CID 159928766
CID 159928766
3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 107349471
3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butan-1-amine
CID 107353778

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol (CID 107349727) is 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol is CC(CCO)SCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol?
The InChIKey is IENCWIFFBXDFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-8(5-6-14)17-7-9-3-2-4-10(11(9)12)13(15)16/h2-4,8,14H,5-7H2,1H3.
What are the key properties of 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol?
3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol has a molecular weight of 259.30 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol is sourced from PubChem (CID 107349727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).