1-(3-fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid

C14H17FO2S — CID 66070177

IUPAC1-(3-fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid
SMILESCC(C)C1CC(Sc2cccc(F)c2)(C(=O)O)C1
InChIInChI=1S/C14H17FO2S/c1-9(2)10-7-14(8-10,13(16)17)18-12-5-3-4-11(15)6-12/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)
InChIKeyNTNILWVPNYBBMX-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.81
Rot. Bonds4

About 1-(3-fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid

1-(3-fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid (PubChem CID 66070177) has the molecular formula C14H17FO2S and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid
PubChem CID66070177
Molecular FormulaC14H17FO2S
Molecular Weight268.35 g/mol
Exact Mass268.09
IUPAC Name1-(3-fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid
SMILESCC(C)C1CC(Sc2cccc(F)c2)(C(=O)O)C1
InChIInChI=1S/C14H17FO2S/c1-9(2)10-7-14(8-10,13(16)17)18-12-5-3-4-11(15)6-12/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)
InChIKeyNTNILWVPNYBBMX-UHFFFAOYSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid (CID 66070177) is 1-(3-fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid is CC(C)C1CC(Sc2cccc(F)c2)(C(=O)O)C1.
What is the InChIKey of 1-(3-fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid?
The InChIKey is NTNILWVPNYBBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2S/c1-9(2)10-7-14(8-10,13(16)17)18-12-5-3-4-11(15)6-12/h3-6,9-10H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid?
1-(3-fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid has a molecular weight of 268.35 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfanyl-3-propan-2-ylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 66070177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).