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

C16H18FNO2S — CID 79129481

IUPAC1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol
SMILESC1=CC=C(C=C1)COCC(CSC2=CC(=C(C=C2)N)F)O
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
MW307.40 g/mol
LogP2.60
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 307.40 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 Weight307.40 g/mol
Exact Mass307.10
IUPAC Name1-(4-amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol
SMILESC1=CC=C(C=C1)COCC(CSC2=CC(=C(C=C2)N)F)O
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
XLogP2.60
TPSA80.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity289

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 C1=CC=C(C=C1)COCC(CSC2=CC(=C(C=C2)N)F)O.
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 307.40 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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).