4-(4-fluorophenyl)sulfanylbut-2-en-1-amine

C10H12FNS — CID 77110656

IUPAC4-(4-fluorophenyl)sulfanylbut-2-en-1-amine
SMILESNCC=CCSc1ccc(F)cc1
InChIInChI=1S/C10H12FNS/c11-9-3-5-10(6-4-9)13-8-2-1-7-12/h1-6H,7-8,12H2
InChIKeyLVRMJVWMGCUBRM-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.43
Rot. Bonds4

About 4-(4-fluorophenyl)sulfanylbut-2-en-1-amine

4-(4-fluorophenyl)sulfanylbut-2-en-1-amine (PubChem CID 77110656) has the molecular formula C10H12FNS and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanylbut-2-en-1-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanylbut-2-en-1-amine
PubChem CID77110656
Molecular FormulaC10H12FNS
Molecular Weight197.28 g/mol
Exact Mass197.07
IUPAC Name4-(4-fluorophenyl)sulfanylbut-2-en-1-amine
SMILESNCC=CCSc1ccc(F)cc1
InChIInChI=1S/C10H12FNS/c11-9-3-5-10(6-4-9)13-8-2-1-7-12/h1-6H,7-8,12H2
InChIKeyLVRMJVWMGCUBRM-UHFFFAOYSA-N
XLogP2.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanylbut-2-en-1-amine?
The IUPAC name of 4-(4-fluorophenyl)sulfanylbut-2-en-1-amine (CID 77110656) is 4-(4-fluorophenyl)sulfanylbut-2-en-1-amine.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanylbut-2-en-1-amine?
The canonical SMILES for 4-(4-fluorophenyl)sulfanylbut-2-en-1-amine is NCC=CCSc1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanylbut-2-en-1-amine?
The InChIKey is LVRMJVWMGCUBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNS/c11-9-3-5-10(6-4-9)13-8-2-1-7-12/h1-6H,7-8,12H2.
What are the key properties of 4-(4-fluorophenyl)sulfanylbut-2-en-1-amine?
4-(4-fluorophenyl)sulfanylbut-2-en-1-amine has a molecular weight of 197.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanylbut-2-en-1-amine is sourced from PubChem (CID 77110656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).