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

C9H13FOS — CID 153361556

IUPAC5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol
SMILESCC1=C(/C=C(\C)F)C(S)CCO1
InChIInChI=1S/C9H13FOS/c1-6(10)5-8-7(2)11-4-3-9(8)12/h5,9,12H,3-4H2,1-2H3/b6-5+
InChIKeyQCZSKXMZGYGJNL-AATRIKPKSA-N
MW188.27 g/mol
LogP2.85
Rot. Bonds1

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

5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol (PubChem CID 153361556) has the molecular formula C9H13FOS and a molecular weight of 188.27 g/mol. Its IUPAC name is 5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol.

Molecular Properties

Compound Name5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol
PubChem CID153361556
Molecular FormulaC9H13FOS
Molecular Weight188.27 g/mol
Exact Mass188.07
IUPAC Name5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol
SMILESCC1=C(/C=C(\C)F)C(S)CCO1
InChIInChI=1S/C9H13FOS/c1-6(10)5-8-7(2)11-4-3-9(8)12/h5,9,12H,3-4H2,1-2H3/b6-5+
InChIKeyQCZSKXMZGYGJNL-AATRIKPKSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

1-Butoxy-2-fluoro-4-methylcyclohexa-1,3-diene
CID 142207001
5-Fluoro-1-methyl-4-propan-2-yloxycyclohexa-1,3-diene
CID 163707586
1-Ethoxy-5,6-difluoro-2,4-dimethylcyclohexa-1,3-diene
CID 144228017
[4-(Trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol
CID 162553767
(E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol
CID 89230402
1-(4-Methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol
CID 89307256
1-Ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene
CID 90890230
(4-Methoxycyclohexa-1,3-dien-1-yl)methanethiol
CID 90961704
2-Ethoxycyclohexa-2,4-diene-1-thiol
CID 143497837
ethane;5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol
CID 153361555
5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane
CID 156882011
5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol
CID 156882012

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol?
The IUPAC name of 5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol (CID 153361556) is 5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol.
What is the SMILES notation for 5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol?
The canonical SMILES for 5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol is CC1=C(/C=C(\C)F)C(S)CCO1.
What is the InChIKey of 5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol?
The InChIKey is QCZSKXMZGYGJNL-AATRIKPKSA-N. The full InChI is InChI=1S/C9H13FOS/c1-6(10)5-8-7(2)11-4-3-9(8)12/h5,9,12H,3-4H2,1-2H3/b6-5+.
What are the key properties of 5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol?
5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol has a molecular weight of 188.27 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol is sourced from PubChem (CID 153361556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).