1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol

C13H20FNOS — CID 113317842

IUPAC1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)CSc1ccc(F)cc1
InChIInChI=1S/C13H20FNOS/c1-10(2)7-15-8-12(16)9-17-13-5-3-11(14)4-6-13/h3-6,10,12,15-16H,7-9H2,1-2H3
InChIKeyNPGCNHJTLJFTMC-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.52
Rot. Bonds7

About 1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol

1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol (PubChem CID 113317842) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol
PubChem CID113317842
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)CSc1ccc(F)cc1
InChIInChI=1S/C13H20FNOS/c1-10(2)7-15-8-12(16)9-17-13-5-3-11(14)4-6-13/h3-6,10,12,15-16H,7-9H2,1-2H3
InChIKeyNPGCNHJTLJFTMC-UHFFFAOYSA-N
XLogP2.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol
CID 113317896
1-(4-fluorophenyl)-2-(2-methylpropylamino)ethanol
CID 54594094
1-(2-methylpropylamino)-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-ol
CID 115476348
1-(4-fluorophenyl)sulfanylheptan-2-ol
CID 66070965
1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol
CID 66071996
N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63806489
(2S)-1-(4-fluorophenyl)sulfanylpropan-2-amine
CID 95436389
N-[2-(ethylamino)ethyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 119505771
(2R)-1-[2-(4-fluorophenoxy)ethoxy]-3-(2-methylpropylamino)propan-2-ol
CID 51895854
1-[(5-chloro-2-pyridinyl)sulfanyl]-3-(2-methylpropylamino)propan-2-ol
CID 113317893
2-(4-fluorophenyl)-N-(2-methylpropyl)-4-propan-2-yloxybutan-1-amine
CID 79437882
ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate
CID 82775915

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol?
The IUPAC name of 1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol (CID 113317842) is 1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol.
What is the SMILES notation for 1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol?
The canonical SMILES for 1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol is CC(C)CNCC(O)CSc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol?
The InChIKey is NPGCNHJTLJFTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-10(2)7-15-8-12(16)9-17-13-5-3-11(14)4-6-13/h3-6,10,12,15-16H,7-9H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol?
1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol has a molecular weight of 257.37 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol is sourced from PubChem (CID 113317842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).