3,4-difluorocyclohexane-1-thiolate

C6H9F2S- — CID 44558417

IUPAC3,4-difluorocyclohexane-1-thiolate
SMILESFC1CCC([S-])CC1F
InChIInChI=1S/C6H10F2S/c7-5-2-1-4(9)3-6(5)8/h4-6,9H,1-3H2/p-1
InChIKeyHTBPXZCPRMPEBZ-UHFFFAOYSA-M
MW151.20 g/mol
LogP1.76
Rot. Bonds

About 3,4-difluorocyclohexane-1-thiolate

3,4-difluorocyclohexane-1-thiolate (PubChem CID 44558417) has the molecular formula C6H9F2S- and a molecular weight of 151.20 g/mol. Its IUPAC name is 3,4-difluorocyclohexane-1-thiolate.

Molecular Properties

Compound Name3,4-difluorocyclohexane-1-thiolate
PubChem CID44558417
Molecular FormulaC6H9F2S-
Molecular Weight151.20 g/mol
Exact Mass151.04
IUPAC Name3,4-difluorocyclohexane-1-thiolate
SMILESFC1CCC([S-])CC1F
InChIInChI=1S/C6H10F2S/c7-5-2-1-4(9)3-6(5)8/h4-6,9H,1-3H2/p-1
InChIKeyHTBPXZCPRMPEBZ-UHFFFAOYSA-M
XLogP1.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.20
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluorocyclohexane-1-thiolate?
The IUPAC name of 3,4-difluorocyclohexane-1-thiolate (CID 44558417) is 3,4-difluorocyclohexane-1-thiolate.
What is the SMILES notation for 3,4-difluorocyclohexane-1-thiolate?
The canonical SMILES for 3,4-difluorocyclohexane-1-thiolate is FC1CCC([S-])CC1F.
What is the InChIKey of 3,4-difluorocyclohexane-1-thiolate?
The InChIKey is HTBPXZCPRMPEBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10F2S/c7-5-2-1-4(9)3-6(5)8/h4-6,9H,1-3H2/p-1.
What are the key properties of 3,4-difluorocyclohexane-1-thiolate?
3,4-difluorocyclohexane-1-thiolate has a molecular weight of 151.20 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluorocyclohexane-1-thiolate is sourced from PubChem (CID 44558417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).