3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol

C16H16F2O2S — CID 25242045

IUPAC3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol
SMILESC=C(OCc1ccccc1)C(F)(F)C(C)(O)c1cccs1
InChIInChI=1S/C16H16F2O2S/c1-12(20-11-13-7-4-3-5-8-13)16(17,18)15(2,19)14-9-6-10-21-14/h3-10,19H,1,11H2,2H3
InChIKeyHWSODGJVPJJFQZ-UHFFFAOYSA-N
MW310.36 g/mol
LogP4.32
Rot. Bonds6

About 3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol

3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol (PubChem CID 25242045) has the molecular formula C16H16F2O2S and a molecular weight of 310.36 g/mol. Its IUPAC name is 3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol.

Molecular Properties

Compound Name3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol
PubChem CID25242045
Molecular FormulaC16H16F2O2S
Molecular Weight310.36 g/mol
Exact Mass310.08
IUPAC Name3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol
SMILESC=C(OCc1ccccc1)C(F)(F)C(C)(O)c1cccs1
InChIInChI=1S/C16H16F2O2S/c1-12(20-11-13-7-4-3-5-8-13)16(17,18)15(2,19)14-9-6-10-21-14/h3-10,19H,1,11H2,2H3
InChIKeyHWSODGJVPJJFQZ-UHFFFAOYSA-N
XLogP4.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol?
The IUPAC name of 3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol (CID 25242045) is 3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol.
What is the SMILES notation for 3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol?
The canonical SMILES for 3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol is C=C(OCc1ccccc1)C(F)(F)C(C)(O)c1cccs1.
What is the InChIKey of 3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol?
The InChIKey is HWSODGJVPJJFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O2S/c1-12(20-11-13-7-4-3-5-8-13)16(17,18)15(2,19)14-9-6-10-21-14/h3-10,19H,1,11H2,2H3.
What are the key properties of 3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol?
3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol has a molecular weight of 310.36 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol is sourced from PubChem (CID 25242045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).