3,3-bis(benzylsulfanyl)-2-fluoroprop-2-enenitrile

C17H14FNS2 — CID 561212

IUPAC3,3-bis(benzylsulfanyl)-2-fluoroprop-2-enenitrile
SMILESN#CC(F)=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C17H14FNS2/c18-16(11-19)17(20-12-14-7-3-1-4-8-14)21-13-15-9-5-2-6-10-15/h1-10H,12-13H2
InChIKeyMQESJLSHKBHXER-UHFFFAOYSA-N
MW315.44 g/mol
LogP5.52
Rot. Bonds6

About 3,3-bis(benzylsulfanyl)-2-fluoroprop-2-enenitrile

3,3-bis(benzylsulfanyl)-2-fluoroprop-2-enenitrile (PubChem CID 561212) has the molecular formula C17H14FNS2 and a molecular weight of 315.44 g/mol. Its IUPAC name is 3,3-bis(benzylsulfanyl)-2-fluoroprop-2-enenitrile.

Molecular Properties

Compound Name3,3-bis(benzylsulfanyl)-2-fluoroprop-2-enenitrile
PubChem CID561212
Molecular FormulaC17H14FNS2
Molecular Weight315.44 g/mol
Exact Mass315.06
IUPAC Name3,3-bis(benzylsulfanyl)-2-fluoroprop-2-enenitrile
SMILESN#CC(F)=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C17H14FNS2/c18-16(11-19)17(20-12-14-7-3-1-4-8-14)21-13-15-9-5-2-6-10-15/h1-10H,12-13H2
InChIKeyMQESJLSHKBHXER-UHFFFAOYSA-N
XLogP5.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.44
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(benzylsulfanyl)-2-fluoroprop-2-enenitrile?
The IUPAC name of 3,3-bis(benzylsulfanyl)-2-fluoroprop-2-enenitrile (CID 561212) is 3,3-bis(benzylsulfanyl)-2-fluoroprop-2-enenitrile.
What is the SMILES notation for 3,3-bis(benzylsulfanyl)-2-fluoroprop-2-enenitrile?
The canonical SMILES for 3,3-bis(benzylsulfanyl)-2-fluoroprop-2-enenitrile is N#CC(F)=C(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of 3,3-bis(benzylsulfanyl)-2-fluoroprop-2-enenitrile?
The InChIKey is MQESJLSHKBHXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNS2/c18-16(11-19)17(20-12-14-7-3-1-4-8-14)21-13-15-9-5-2-6-10-15/h1-10H,12-13H2.
What are the key properties of 3,3-bis(benzylsulfanyl)-2-fluoroprop-2-enenitrile?
3,3-bis(benzylsulfanyl)-2-fluoroprop-2-enenitrile has a molecular weight of 315.44 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(benzylsulfanyl)-2-fluoroprop-2-enenitrile is sourced from PubChem (CID 561212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).