3,4-difluoro-2-methylidenehexane-1-thiol

C7H12F2S — CID 146341816

IUPAC3,4-difluoro-2-methylidenehexane-1-thiol
SMILESC=C(CS)C(F)C(F)CC
InChIInChI=1S/C7H12F2S/c1-3-6(8)7(9)5(2)4-10/h6-7,10H,2-4H2,1H3
InChIKeyFIJBMFAFUYRPQE-UHFFFAOYSA-N
MW166.24 g/mol
LogP2.56
Rot. Bonds4

About 3,4-difluoro-2-methylidenehexane-1-thiol

3,4-difluoro-2-methylidenehexane-1-thiol (PubChem CID 146341816) has the molecular formula C7H12F2S and a molecular weight of 166.24 g/mol. Its IUPAC name is 3,4-difluoro-2-methylidenehexane-1-thiol.

Molecular Properties

Compound Name3,4-difluoro-2-methylidenehexane-1-thiol
PubChem CID146341816
Molecular FormulaC7H12F2S
Molecular Weight166.24 g/mol
Exact Mass166.06
IUPAC Name3,4-difluoro-2-methylidenehexane-1-thiol
SMILESC=C(CS)C(F)C(F)CC
InChIInChI=1S/C7H12F2S/c1-3-6(8)7(9)5(2)4-10/h6-7,10H,2-4H2,1H3
InChIKeyFIJBMFAFUYRPQE-UHFFFAOYSA-N
XLogP2.56
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.56
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 3,4-difluoro-2-methylidenehexane-1-thiol?
The IUPAC name of 3,4-difluoro-2-methylidenehexane-1-thiol (CID 146341816) is 3,4-difluoro-2-methylidenehexane-1-thiol.
What is the SMILES notation for 3,4-difluoro-2-methylidenehexane-1-thiol?
The canonical SMILES for 3,4-difluoro-2-methylidenehexane-1-thiol is C=C(CS)C(F)C(F)CC.
What is the InChIKey of 3,4-difluoro-2-methylidenehexane-1-thiol?
The InChIKey is FIJBMFAFUYRPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2S/c1-3-6(8)7(9)5(2)4-10/h6-7,10H,2-4H2,1H3.
What are the key properties of 3,4-difluoro-2-methylidenehexane-1-thiol?
3,4-difluoro-2-methylidenehexane-1-thiol has a molecular weight of 166.24 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-methylidenehexane-1-thiol is sourced from PubChem (CID 146341816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).