BTSXHQVUYRELDP-UHFFFAOYSA-N

C₈H₁₀F₂OS — CID 19598283

About BTSXHQVUYRELDP-UHFFFAOYSA-N

BTSXHQVUYRELDP-UHFFFAOYSA-N (PubChem CID 19598283) has the molecular formula C₈H₁₀F₂OS and a molecular weight of 192.23 g/mol. Its IUPAC name is S-cyclohex-3-en-1-yl 2,2-difluoroethanethioate.

Molecular Properties

• Compound Name: BTSXHQVUYRELDP-UHFFFAOYSA-N
• PubChem CID: 19598283
• Molecular Formula: C₈H₁₀F₂OS
• Molecular Weight: 192.23 g/mol
• Exact Mass: 192.04
• IUPAC Name: S-cyclohex-3-en-1-yl 2,2-difluoroethanethioate
• SMILES: O=C(SC1CC=CCC1)C(F)F
• InChI: InChI=1S/C8H10F2OS/c9-7(10)8(11)12-6-4-2-1-3-5-6/h1-2,6-7H,3-5H2
• InChIKey: BTSXHQVUYRELDP-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 17.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	192.23
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of BTSXHQVUYRELDP-UHFFFAOYSA-N?

The IUPAC name of BTSXHQVUYRELDP-UHFFFAOYSA-N (CID 19598283) is S-cyclohex-3-en-1-yl 2,2-difluoroethanethioate.

What is the SMILES notation for BTSXHQVUYRELDP-UHFFFAOYSA-N?

The canonical SMILES for BTSXHQVUYRELDP-UHFFFAOYSA-N is O=C(SC1CC=CCC1)C(F)F.

What is the InChIKey of BTSXHQVUYRELDP-UHFFFAOYSA-N?

The InChIKey is BTSXHQVUYRELDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2OS/c9-7(10)8(11)12-6-4-2-1-3-5-6/h1-2,6-7H,3-5H2.

What are the key properties of BTSXHQVUYRELDP-UHFFFAOYSA-N?

BTSXHQVUYRELDP-UHFFFAOYSA-N has a molecular weight of 192.23 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for BTSXHQVUYRELDP-UHFFFAOYSA-N is sourced from PubChem (CID 19598283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19598283 — identifiers, structure, computed properties (public domain)

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