thiepan-4-ylmethyl 2,2-difluoropropanoate

C10H16F2O2S — CID 70848253

IUPACthiepan-4-ylmethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC1CCCSCC1
InChIInChI=1S/C10H16F2O2S/c1-10(11,12)9(13)14-7-8-3-2-5-15-6-4-8/h8H,2-7H2,1H3
InChIKeyRWHUAXZCCWUUBD-UHFFFAOYSA-N
MW238.30 g/mol
LogP2.72
Rot. Bonds3

About thiepan-4-ylmethyl 2,2-difluoropropanoate

thiepan-4-ylmethyl 2,2-difluoropropanoate (PubChem CID 70848253) has the molecular formula C10H16F2O2S and a molecular weight of 238.30 g/mol. Its IUPAC name is thiepan-4-ylmethyl 2,2-difluoropropanoate.

Molecular Properties

Compound Namethiepan-4-ylmethyl 2,2-difluoropropanoate
PubChem CID70848253
Molecular FormulaC10H16F2O2S
Molecular Weight238.30 g/mol
Exact Mass238.08
IUPAC Namethiepan-4-ylmethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC1CCCSCC1
InChIInChI=1S/C10H16F2O2S/c1-10(11,12)9(13)14-7-8-3-2-5-15-6-4-8/h8H,2-7H2,1H3
InChIKeyRWHUAXZCCWUUBD-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of thiepan-4-ylmethyl 2,2-difluoropropanoate?
The IUPAC name of thiepan-4-ylmethyl 2,2-difluoropropanoate (CID 70848253) is thiepan-4-ylmethyl 2,2-difluoropropanoate.
What is the SMILES notation for thiepan-4-ylmethyl 2,2-difluoropropanoate?
The canonical SMILES for thiepan-4-ylmethyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC1CCCSCC1.
What is the InChIKey of thiepan-4-ylmethyl 2,2-difluoropropanoate?
The InChIKey is RWHUAXZCCWUUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2S/c1-10(11,12)9(13)14-7-8-3-2-5-15-6-4-8/h8H,2-7H2,1H3.
What are the key properties of thiepan-4-ylmethyl 2,2-difluoropropanoate?
thiepan-4-ylmethyl 2,2-difluoropropanoate has a molecular weight of 238.30 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiepan-4-ylmethyl 2,2-difluoropropanoate is sourced from PubChem (CID 70848253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).