ethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol

C11H19FOS — CID 153361555

IUPACethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol
SMILESCC.CC1=C(/C=C(\C)F)C(S)CCO1
InChIInChI=1S/C9H13FOS.C2H6/c1-6(10)5-8-7(2)11-4-3-9(8)12;1-2/h5,9,12H,3-4H2,1-2H3;1-2H3/b6-5+;
InChIKeyYCDOKJXVIKXNNP-IPZCTEOASA-N
MW218.34 g/mol
LogP3.88
Rot. Bonds1

About ethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol

ethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol (PubChem CID 153361555) has the molecular formula C11H19FOS and a molecular weight of 218.34 g/mol. Its IUPAC name is ethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol.

Molecular Properties

Compound Nameethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol
PubChem CID153361555
Molecular FormulaC11H19FOS
Molecular Weight218.34 g/mol
Exact Mass218.11
IUPAC Nameethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol
SMILESCC.CC1=C(/C=C(\C)F)C(S)CCO1
InChIInChI=1S/C9H13FOS.C2H6/c1-6(10)5-8-7(2)11-4-3-9(8)12;1-2/h5,9,12H,3-4H2,1-2H3;1-2H3/b6-5+;
InChIKeyYCDOKJXVIKXNNP-IPZCTEOASA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol?
The IUPAC name of ethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol (CID 153361555) is ethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol.
What is the SMILES notation for ethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol?
The canonical SMILES for ethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol is CC.CC1=C(/C=C(\C)F)C(S)CCO1.
What is the InChIKey of ethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol?
The InChIKey is YCDOKJXVIKXNNP-IPZCTEOASA-N. The full InChI is InChI=1S/C9H13FOS.C2H6/c1-6(10)5-8-7(2)11-4-3-9(8)12;1-2/h5,9,12H,3-4H2,1-2H3;1-2H3/b6-5+;.
What are the key properties of ethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol?
ethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol has a molecular weight of 218.34 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol is sourced from PubChem (CID 153361555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).