2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol

C14H20FNO2S — CID 91799060

IUPAC2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol
SMILESFc1ccc(C2(CCCNCCS)OCCO2)cc1
InChIInChI=1S/C14H20FNO2S/c15-13-4-2-12(3-5-13)14(17-9-10-18-14)6-1-7-16-8-11-19/h2-5,16,19H,1,6-11H2
InChIKeyRQYHPMQBHFYTLV-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.32
Rot. Bonds7

About 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol

2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol (PubChem CID 91799060) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol.

Molecular Properties

Compound Name2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol
PubChem CID91799060
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Name2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol
SMILESFc1ccc(C2(CCCNCCS)OCCO2)cc1
InChIInChI=1S/C14H20FNO2S/c15-13-4-2-12(3-5-13)14(17-9-10-18-14)6-1-7-16-8-11-19/h2-5,16,19H,1,6-11H2
InChIKeyRQYHPMQBHFYTLV-UHFFFAOYSA-N
XLogP2.32
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol?
The IUPAC name of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol (CID 91799060) is 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol.
What is the SMILES notation for 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol?
The canonical SMILES for 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol is Fc1ccc(C2(CCCNCCS)OCCO2)cc1.
What is the InChIKey of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol?
The InChIKey is RQYHPMQBHFYTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c15-13-4-2-12(3-5-13)14(17-9-10-18-14)6-1-7-16-8-11-19/h2-5,16,19H,1,6-11H2.
What are the key properties of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol?
2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol has a molecular weight of 285.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol is sourced from PubChem (CID 91799060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).