3-ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol

C10H19FS — CID 167187393

IUPAC3-ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol
SMILESC=CC(CC(C)(C)F)C(C)(C)S
InChIInChI=1S/C10H19FS/c1-6-8(10(4,5)12)7-9(2,3)11/h6,8,12H,1,7H2,2-5H3
InChIKeyZZDQMOWTVHMVLM-UHFFFAOYSA-N
MW190.33 g/mol
LogP3.64
Rot. Bonds4

About 3-ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol

3-ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol (PubChem CID 167187393) has the molecular formula C10H19FS and a molecular weight of 190.33 g/mol. Its IUPAC name is 3-ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol.

Molecular Properties

Compound Name3-ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol
PubChem CID167187393
Molecular FormulaC10H19FS
Molecular Weight190.33 g/mol
Exact Mass190.12
IUPAC Name3-ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol
SMILESC=CC(CC(C)(C)F)C(C)(C)S
InChIInChI=1S/C10H19FS/c1-6-8(10(4,5)12)7-9(2,3)11/h6,8,12H,1,7H2,2-5H3
InChIKeyZZDQMOWTVHMVLM-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol?
The IUPAC name of 3-ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol (CID 167187393) is 3-ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol.
What is the SMILES notation for 3-ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol?
The canonical SMILES for 3-ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol is C=CC(CC(C)(C)F)C(C)(C)S.
What is the InChIKey of 3-ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol?
The InChIKey is ZZDQMOWTVHMVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FS/c1-6-8(10(4,5)12)7-9(2,3)11/h6,8,12H,1,7H2,2-5H3.
What are the key properties of 3-ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol?
3-ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol has a molecular weight of 190.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol is sourced from PubChem (CID 167187393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).