2-(4-fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid

C14H15FO2S — CID 66070324

IUPAC2-(4-fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1(Sc2ccc(F)cc2)CC2(CCC2)C1
InChIInChI=1S/C14H15FO2S/c15-10-2-4-11(5-3-10)18-14(12(16)17)8-13(9-14)6-1-7-13/h2-5H,1,6-9H2,(H,16,17)
InChIKeyDMYIPPRTPPVQHJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.71
Rot. Bonds3

About 2-(4-fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid

2-(4-fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid (PubChem CID 66070324) has the molecular formula C14H15FO2S and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid
PubChem CID66070324
Molecular FormulaC14H15FO2S
Molecular Weight266.34 g/mol
Exact Mass266.08
IUPAC Name2-(4-fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1(Sc2ccc(F)cc2)CC2(CCC2)C1
InChIInChI=1S/C14H15FO2S/c15-10-2-4-11(5-3-10)18-14(12(16)17)8-13(9-14)6-1-7-13/h2-5H,1,6-9H2,(H,16,17)
InChIKeyDMYIPPRTPPVQHJ-UHFFFAOYSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid (CID 66070324) is 2-(4-fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid is O=C(O)C1(Sc2ccc(F)cc2)CC2(CCC2)C1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is DMYIPPRTPPVQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO2S/c15-10-2-4-11(5-3-10)18-14(12(16)17)8-13(9-14)6-1-7-13/h2-5H,1,6-9H2,(H,16,17).
What are the key properties of 2-(4-fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid?
2-(4-fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanylspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 66070324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).