3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol

C12H15FO2S — CID 18996128

IUPAC3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol
SMILESCOC1(c2cc(F)cc(S)c2)CCOC1C
InChIInChI=1S/C12H15FO2S/c1-8-12(14-2,3-4-15-8)9-5-10(13)7-11(16)6-9/h5-8,16H,3-4H2,1-2H3
InChIKeyBITKSMTWMRINSR-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.76
Rot. Bonds2

About 3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol

3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol (PubChem CID 18996128) has the molecular formula C12H15FO2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol.

Molecular Properties

Compound Name3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol
PubChem CID18996128
Molecular FormulaC12H15FO2S
Molecular Weight242.31 g/mol
Exact Mass242.08
IUPAC Name3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol
SMILESCOC1(c2cc(F)cc(S)c2)CCOC1C
InChIInChI=1S/C12H15FO2S/c1-8-12(14-2,3-4-15-8)9-5-10(13)7-11(16)6-9/h5-8,16H,3-4H2,1-2H3
InChIKeyBITKSMTWMRINSR-UHFFFAOYSA-N
XLogP2.76
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol 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-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol?
The IUPAC name of 3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol (CID 18996128) is 3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol.
What is the SMILES notation for 3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol?
The canonical SMILES for 3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol is COC1(c2cc(F)cc(S)c2)CCOC1C.
What is the InChIKey of 3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol?
The InChIKey is BITKSMTWMRINSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S/c1-8-12(14-2,3-4-15-8)9-5-10(13)7-11(16)6-9/h5-8,16H,3-4H2,1-2H3.
What are the key properties of 3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol?
3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol has a molecular weight of 242.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-methoxy-2-methyloxolan-3-yl)benzenethiol is sourced from PubChem (CID 18996128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).