(3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane

C10H12FNO3S — CID 159653102

IUPAC(3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane
SMILESO=CC[C@H](C[N+](=O)[O-])c1ccc(F)cc1.S
InChIInChI=1S/C10H10FNO3.H2S/c11-10-3-1-8(2-4-10)9(5-6-13)7-12(14)15;/h1-4,6,9H,5,7H2;1H2/t9-;/m1./s1
InChIKeyMRVCNPJREBQIGF-SBSPUUFOSA-N
MW245.27 g/mol
LogP1.89
Rot. Bonds5

About (3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane

(3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane (PubChem CID 159653102) has the molecular formula C10H12FNO3S and a molecular weight of 245.27 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane
PubChem CID159653102
Molecular FormulaC10H12FNO3S
Molecular Weight245.27 g/mol
Exact Mass245.05
IUPAC Name(3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane
SMILESO=CC[C@H](C[N+](=O)[O-])c1ccc(F)cc1.S
InChIInChI=1S/C10H10FNO3.H2S/c11-10-3-1-8(2-4-10)9(5-6-13)7-12(14)15;/h1-4,6,9H,5,7H2;1H2/t9-;/m1./s1
InChIKeyMRVCNPJREBQIGF-SBSPUUFOSA-N
XLogP1.89
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane?
The IUPAC name of (3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane (CID 159653102) is (3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane is O=CC[C@H](C[N+](=O)[O-])c1ccc(F)cc1.S.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane?
The InChIKey is MRVCNPJREBQIGF-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H10FNO3.H2S/c11-10-3-1-8(2-4-10)9(5-6-13)7-12(14)15;/h1-4,6,9H,5,7H2;1H2/t9-;/m1./s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane?
(3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane has a molecular weight of 245.27 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane is sourced from PubChem (CID 159653102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).