7,7-difluorohept-2-ene-1-thiol

C7H12F2S — CID 91403533

IUPAC7,7-difluorohept-2-ene-1-thiol
SMILESFC(F)CCCC=CCS
InChIInChI=1S/C7H12F2S/c8-7(9)5-3-1-2-4-6-10/h2,4,7,10H,1,3,5-6H2
InChIKeyBIINHZWZSZYTTR-UHFFFAOYSA-N
MW166.24 g/mol
LogP2.91
Rot. Bonds5

About 7,7-difluorohept-2-ene-1-thiol

7,7-difluorohept-2-ene-1-thiol (PubChem CID 91403533) has the molecular formula C7H12F2S and a molecular weight of 166.24 g/mol. Its IUPAC name is 7,7-difluorohept-2-ene-1-thiol.

Molecular Properties

Compound Name7,7-difluorohept-2-ene-1-thiol
PubChem CID91403533
Molecular FormulaC7H12F2S
Molecular Weight166.24 g/mol
Exact Mass166.06
IUPAC Name7,7-difluorohept-2-ene-1-thiol
SMILESFC(F)CCCC=CCS
InChIInChI=1S/C7H12F2S/c8-7(9)5-3-1-2-4-6-10/h2,4,7,10H,1,3,5-6H2
InChIKeyBIINHZWZSZYTTR-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7,7-difluorohept-2-ene-1-thiol?
The IUPAC name of 7,7-difluorohept-2-ene-1-thiol (CID 91403533) is 7,7-difluorohept-2-ene-1-thiol.
What is the SMILES notation for 7,7-difluorohept-2-ene-1-thiol?
The canonical SMILES for 7,7-difluorohept-2-ene-1-thiol is FC(F)CCCC=CCS.
What is the InChIKey of 7,7-difluorohept-2-ene-1-thiol?
The InChIKey is BIINHZWZSZYTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2S/c8-7(9)5-3-1-2-4-6-10/h2,4,7,10H,1,3,5-6H2.
What are the key properties of 7,7-difluorohept-2-ene-1-thiol?
7,7-difluorohept-2-ene-1-thiol has a molecular weight of 166.24 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluorohept-2-ene-1-thiol is sourced from PubChem (CID 91403533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).