3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide

C15H22FNO2S — CID 61039780

IUPAC3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide
SMILESCC(C)N(CCCO)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C15H22FNO2S/c1-12(2)17(9-3-10-18)15(19)8-11-20-14-6-4-13(16)5-7-14/h4-7,12,18H,3,8-11H2,1-2H3
InChIKeyWTXMTJOMBIHVFB-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.93
Rot. Bonds8

About 3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide

3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide (PubChem CID 61039780) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide
PubChem CID61039780
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC Name3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide
SMILESCC(C)N(CCCO)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C15H22FNO2S/c1-12(2)17(9-3-10-18)15(19)8-11-20-14-6-4-13(16)5-7-14/h4-7,12,18H,3,8-11H2,1-2H3
InChIKeyWTXMTJOMBIHVFB-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide (CID 61039780) is 3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide is CC(C)N(CCCO)C(=O)CCSc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide?
The InChIKey is WTXMTJOMBIHVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-12(2)17(9-3-10-18)15(19)8-11-20-14-6-4-13(16)5-7-14/h4-7,12,18H,3,8-11H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide?
3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide has a molecular weight of 299.41 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 61039780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).