4-fluoro-5,6-dimethylhept-1-ene-4-thiol

C9H17FS — CID 167073812

IUPAC4-fluoro-5,6-dimethylhept-1-ene-4-thiol
SMILESC=CCC(F)(S)C(C)C(C)C
InChIInChI=1S/C9H17FS/c1-5-6-9(10,11)8(4)7(2)3/h5,7-8,11H,1,6H2,2-4H3
InChIKeyMLHQKAPXQYUXHH-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.45
Rot. Bonds4

About 4-fluoro-5,6-dimethylhept-1-ene-4-thiol

4-fluoro-5,6-dimethylhept-1-ene-4-thiol (PubChem CID 167073812) has the molecular formula C9H17FS and a molecular weight of 176.30 g/mol. Its IUPAC name is 4-fluoro-5,6-dimethylhept-1-ene-4-thiol.

Molecular Properties

Compound Name4-fluoro-5,6-dimethylhept-1-ene-4-thiol
PubChem CID167073812
Molecular FormulaC9H17FS
Molecular Weight176.30 g/mol
Exact Mass176.10
IUPAC Name4-fluoro-5,6-dimethylhept-1-ene-4-thiol
SMILESC=CCC(F)(S)C(C)C(C)C
InChIInChI=1S/C9H17FS/c1-5-6-9(10,11)8(4)7(2)3/h5,7-8,11H,1,6H2,2-4H3
InChIKeyMLHQKAPXQYUXHH-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.45
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 4-fluoro-5,6-dimethylhept-1-ene-4-thiol?
The IUPAC name of 4-fluoro-5,6-dimethylhept-1-ene-4-thiol (CID 167073812) is 4-fluoro-5,6-dimethylhept-1-ene-4-thiol.
What is the SMILES notation for 4-fluoro-5,6-dimethylhept-1-ene-4-thiol?
The canonical SMILES for 4-fluoro-5,6-dimethylhept-1-ene-4-thiol is C=CCC(F)(S)C(C)C(C)C.
What is the InChIKey of 4-fluoro-5,6-dimethylhept-1-ene-4-thiol?
The InChIKey is MLHQKAPXQYUXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FS/c1-5-6-9(10,11)8(4)7(2)3/h5,7-8,11H,1,6H2,2-4H3.
What are the key properties of 4-fluoro-5,6-dimethylhept-1-ene-4-thiol?
4-fluoro-5,6-dimethylhept-1-ene-4-thiol has a molecular weight of 176.30 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5,6-dimethylhept-1-ene-4-thiol is sourced from PubChem (CID 167073812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).