3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane

C27H48FNO3S — CID 167477962

IUPAC3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane
SMILESCCCCCCCCCCCCCCCCOCCCO.N#Cc1cc(F)cc(CO)c1.S
InChIInChI=1S/C19H40O2.C8H6FNO.H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20;9-8-2-6(4-10)1-7(3-8)5-11;/h20H,2-19H2,1H3;1-3,11H,5H2;1H2
InChIKeyKFIAXDDRUYSMHI-UHFFFAOYSA-N
MW485.75 g/mol
LogP7.17
Rot. Bonds19

About 3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane

3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane (PubChem CID 167477962) has the molecular formula C27H48FNO3S and a molecular weight of 485.75 g/mol. Its IUPAC name is 3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane.

Molecular Properties

Compound Name3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane
PubChem CID167477962
Molecular FormulaC27H48FNO3S
Molecular Weight485.75 g/mol
Exact Mass485.33
IUPAC Name3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane
SMILESCCCCCCCCCCCCCCCCOCCCO.N#Cc1cc(F)cc(CO)c1.S
InChIInChI=1S/C19H40O2.C8H6FNO.H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20;9-8-2-6(4-10)1-7(3-8)5-11;/h20H,2-19H2,1H3;1-3,11H,5H2;1H2
InChIKeyKFIAXDDRUYSMHI-UHFFFAOYSA-N
XLogP7.17
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.75
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane?
The IUPAC name of 3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane (CID 167477962) is 3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane.
What is the SMILES notation for 3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane?
The canonical SMILES for 3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane is CCCCCCCCCCCCCCCCOCCCO.N#Cc1cc(F)cc(CO)c1.S.
What is the InChIKey of 3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane?
The InChIKey is KFIAXDDRUYSMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O2.C8H6FNO.H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20;9-8-2-6(4-10)1-7(3-8)5-11;/h20H,2-19H2,1H3;1-3,11H,5H2;1H2.
What are the key properties of 3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane?
3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane has a molecular weight of 485.75 g/mol, XLogP of 7.17, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane is sourced from PubChem (CID 167477962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).