1-(3-fluorophenyl)-3-(1,4-thiazepan-4-yl)propan-1-ol

C14H20FNOS — CID 62629154

IUPAC1-(3-fluorophenyl)-3-(1,4-thiazepan-4-yl)propan-1-ol
SMILESOC(CCN1CCCSCC1)c1cccc(F)c1
InChIInChI=1S/C14H20FNOS/c15-13-4-1-3-12(11-13)14(17)5-7-16-6-2-9-18-10-8-16/h1,3-4,11,14,17H,2,5-10H2
InChIKeyBQJPQUCYCARWDI-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.69
Rot. Bonds4

About 1-(3-fluorophenyl)-3-(1,4-thiazepan-4-yl)propan-1-ol

1-(3-fluorophenyl)-3-(1,4-thiazepan-4-yl)propan-1-ol (PubChem CID 62629154) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(1,4-thiazepan-4-yl)propan-1-ol.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(1,4-thiazepan-4-yl)propan-1-ol
PubChem CID62629154
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC Name1-(3-fluorophenyl)-3-(1,4-thiazepan-4-yl)propan-1-ol
SMILESOC(CCN1CCCSCC1)c1cccc(F)c1
InChIInChI=1S/C14H20FNOS/c15-13-4-1-3-12(11-13)14(17)5-7-16-6-2-9-18-10-8-16/h1,3-4,11,14,17H,2,5-10H2
InChIKeyBQJPQUCYCARWDI-UHFFFAOYSA-N
XLogP2.69
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4,4-dimethylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-ol
CID 55156133
3-(4-tert-butylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-ol
CID 62630321
1-(3-fluorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol
CID 62645250
1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine
CID 62644041
(1S)-1-(3-fluoro-4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70250173
1-(3-fluorophenyl)-3-[2-(2-hydroxyethyl)piperidin-1-yl]propan-1-ol
CID 62645441
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol
CID 3774419
4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one
CID 124733003
N-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine
CID 62612136
1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
CID 106325635
1-(3-bromophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-ol
CID 55099473
1-(2-methylphenyl)-3-thiomorpholin-4-ylpropan-1-ol
CID 62622922

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-(1,4-thiazepan-4-yl)propan-1-ol?
The IUPAC name of 1-(3-fluorophenyl)-3-(1,4-thiazepan-4-yl)propan-1-ol (CID 62629154) is 1-(3-fluorophenyl)-3-(1,4-thiazepan-4-yl)propan-1-ol.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(1,4-thiazepan-4-yl)propan-1-ol?
The canonical SMILES for 1-(3-fluorophenyl)-3-(1,4-thiazepan-4-yl)propan-1-ol is OC(CCN1CCCSCC1)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-(1,4-thiazepan-4-yl)propan-1-ol?
The InChIKey is BQJPQUCYCARWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNOS/c15-13-4-1-3-12(11-13)14(17)5-7-16-6-2-9-18-10-8-16/h1,3-4,11,14,17H,2,5-10H2.
What are the key properties of 1-(3-fluorophenyl)-3-(1,4-thiazepan-4-yl)propan-1-ol?
1-(3-fluorophenyl)-3-(1,4-thiazepan-4-yl)propan-1-ol has a molecular weight of 269.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(1,4-thiazepan-4-yl)propan-1-ol is sourced from PubChem (CID 62629154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).