2-(3-fluoroprop-2-enylamino)oxycyclohexa-2,4-diene-1-thione

C9H10FNOS — CID 88640201

IUPAC2-(3-fluoroprop-2-enylamino)oxycyclohexa-2,4-diene-1-thione
SMILESFC=CCNOC1=CC=CCC1=S
InChIInChI=1S/C9H10FNOS/c10-6-3-7-11-12-8-4-1-2-5-9(8)13/h1-4,6,11H,5,7H2
InChIKeyNHQCESZRQJAMHC-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.20
Rot. Bonds4

About 2-(3-fluoroprop-2-enylamino)oxycyclohexa-2,4-diene-1-thione

2-(3-fluoroprop-2-enylamino)oxycyclohexa-2,4-diene-1-thione (PubChem CID 88640201) has the molecular formula C9H10FNOS and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(3-fluoroprop-2-enylamino)oxycyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-(3-fluoroprop-2-enylamino)oxycyclohexa-2,4-diene-1-thione
PubChem CID88640201
Molecular FormulaC9H10FNOS
Molecular Weight199.25 g/mol
Exact Mass199.05
IUPAC Name2-(3-fluoroprop-2-enylamino)oxycyclohexa-2,4-diene-1-thione
SMILESFC=CCNOC1=CC=CCC1=S
InChIInChI=1S/C9H10FNOS/c10-6-3-7-11-12-8-4-1-2-5-9(8)13/h1-4,6,11H,5,7H2
InChIKeyNHQCESZRQJAMHC-UHFFFAOYSA-N
XLogP2.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroprop-2-enylamino)oxycyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-(3-fluoroprop-2-enylamino)oxycyclohexa-2,4-diene-1-thione (CID 88640201) is 2-(3-fluoroprop-2-enylamino)oxycyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-(3-fluoroprop-2-enylamino)oxycyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-(3-fluoroprop-2-enylamino)oxycyclohexa-2,4-diene-1-thione is FC=CCNOC1=CC=CCC1=S.
What is the InChIKey of 2-(3-fluoroprop-2-enylamino)oxycyclohexa-2,4-diene-1-thione?
The InChIKey is NHQCESZRQJAMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNOS/c10-6-3-7-11-12-8-4-1-2-5-9(8)13/h1-4,6,11H,5,7H2.
What are the key properties of 2-(3-fluoroprop-2-enylamino)oxycyclohexa-2,4-diene-1-thione?
2-(3-fluoroprop-2-enylamino)oxycyclohexa-2,4-diene-1-thione has a molecular weight of 199.25 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroprop-2-enylamino)oxycyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 88640201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).