3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran

C9H10F2OS — CID 54333682

IUPAC3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran
SMILESCc1occc1SCCC=C(F)F
InChIInChI=1S/C9H10F2OS/c1-7-8(4-5-12-7)13-6-2-3-9(10)11/h3-5H,2,6H2,1H3
InChIKeyTTYCKASBVLGCEA-UHFFFAOYSA-N
MW204.24 g/mol
LogP3.85
Rot. Bonds4

About 3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran

3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran (PubChem CID 54333682) has the molecular formula C9H10F2OS and a molecular weight of 204.24 g/mol. Its IUPAC name is 3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran.

Molecular Properties

Compound Name3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran
PubChem CID54333682
Molecular FormulaC9H10F2OS
Molecular Weight204.24 g/mol
Exact Mass204.04
IUPAC Name3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran
SMILESCc1occc1SCCC=C(F)F
InChIInChI=1S/C9H10F2OS/c1-7-8(4-5-12-7)13-6-2-3-9(10)11/h3-5H,2,6H2,1H3
InChIKeyTTYCKASBVLGCEA-UHFFFAOYSA-N
XLogP3.85
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran?
The IUPAC name of 3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran (CID 54333682) is 3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran.
What is the SMILES notation for 3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran?
The canonical SMILES for 3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran is Cc1occc1SCCC=C(F)F.
What is the InChIKey of 3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran?
The InChIKey is TTYCKASBVLGCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2OS/c1-7-8(4-5-12-7)13-6-2-3-9(10)11/h3-5H,2,6H2,1H3.
What are the key properties of 3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran?
3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran has a molecular weight of 204.24 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorobut-3-enylsulfanyl)-2-methylfuran is sourced from PubChem (CID 54333682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).