3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol

C13H20FNOS — CID 66128560

IUPAC3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
SMILESCCCNCc1cc(F)ccc1SCCCO
InChIInChI=1S/C13H20FNOS/c1-2-6-15-10-11-9-12(14)4-5-13(11)17-8-3-7-16/h4-5,9,15-16H,2-3,6-8,10H2,1H3
InChIKeyTTYHVORDVBVCBL-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.80
Rot. Bonds8

About 3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol

3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol (PubChem CID 66128560) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is 3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
PubChem CID66128560
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
SMILESCCCNCc1cc(F)ccc1SCCCO
InChIInChI=1S/C13H20FNOS/c1-2-6-15-10-11-9-12(14)4-5-13(11)17-8-3-7-16/h4-5,9,15-16H,2-3,6-8,10H2,1H3
InChIKeyTTYHVORDVBVCBL-UHFFFAOYSA-N
XLogP2.80
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63806922
3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol
CID 66126421
N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine
CID 55240804
3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114865002
3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114064990
2-[2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807692
N-[2-(2,4-difluorophenyl)sulfanylethyl]propan-1-amine
CID 61385821
3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanylpropan-1-ol
CID 79026882
N-[(5-fluoro-2-pyridin-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 55240383
N-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814240
N-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine
CID 114055442
2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807694

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol (CID 66128560) is 3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol is CCCNCc1cc(F)ccc1SCCCO.
What is the InChIKey of 3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol?
The InChIKey is TTYHVORDVBVCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-2-6-15-10-11-9-12(14)4-5-13(11)17-8-3-7-16/h4-5,9,15-16H,2-3,6-8,10H2,1H3.
What are the key properties of 3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol?
3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol has a molecular weight of 257.37 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 66128560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).