1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol

C16H18FNO2S — CID 79129481

IUPAC1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol
SMILESNc1ccc(SCC(O)COCc2ccccc2)cc1F
InChIInChI=1S/C16H18FNO2S/c17-15-8-14(6-7-16(15)18)21-11-13(19)10-20-9-12-4-2-1-3-5-12/h1-8,13,19H,9-11,18H2
InChIKeyAFOTZFAWFPTORC-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.08
Rot. Bonds7

About 1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol

1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol (PubChem CID 79129481) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol
PubChem CID79129481
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol
SMILESNc1ccc(SCC(O)COCc2ccccc2)cc1F
InChIInChI=1S/C16H18FNO2S/c17-15-8-14(6-7-16(15)18)21-11-13(19)10-20-9-12-4-2-1-3-5-12/h1-8,13,19H,9-11,18H2
InChIKeyAFOTZFAWFPTORC-UHFFFAOYSA-N
XLogP3.08
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol (CID 79129481) is 1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol is Nc1ccc(SCC(O)COCc2ccccc2)cc1F.
What is the InChIKey of 1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol?
The InChIKey is AFOTZFAWFPTORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c17-15-8-14(6-7-16(15)18)21-11-13(19)10-20-9-12-4-2-1-3-5-12/h1-8,13,19H,9-11,18H2.
What are the key properties of 1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol?
1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol has a molecular weight of 307.39 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 79129481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).