3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol

C15H23NO3S — CID 90405447

IUPAC3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol
SMILESNCCC(O)c1cccc(OCC2CCS(=O)CC2)c1
InChIInChI=1S/C15H23NO3S/c16-7-4-15(17)13-2-1-3-14(10-13)19-11-12-5-8-20(18)9-6-12/h1-3,10,12,15,17H,4-9,11,16H2
InChIKeyLRFSYBIYOVDIGX-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.61
Rot. Bonds6

About 3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol

3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol (PubChem CID 90405447) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol
PubChem CID90405447
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol
SMILESNCCC(O)c1cccc(OCC2CCS(=O)CC2)c1
InChIInChI=1S/C15H23NO3S/c16-7-4-15(17)13-2-1-3-14(10-13)19-11-12-5-8-20(18)9-6-12/h1-3,10,12,15,17H,4-9,11,16H2
InChIKeyLRFSYBIYOVDIGX-UHFFFAOYSA-N
XLogP1.61
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;ethane
CID 143785909
3-amino-1-[3-(oxan-3-ylmethoxy)phenyl]propan-1-ol
CID 123649469
cis-(1R,3S)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol
CID 25256210
3-amino-1-(3-ethoxyphenyl)propan-1-ol
CID 79135598
3-amino-1-[3-(3,4-dihydro-2H-chromen-3-ylmethoxy)phenyl]propan-1-ol
CID 123956343
1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
CID 58097643
CID 172583865
CID 172583865
1-[[3-(3-amino-1-hydroxypropyl)phenoxy]methyl]cyclobutan-1-ol
CID 130373177
(1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol
CID 58027593
3-[3-(cyclooctylmethoxy)phenyl]-3-methoxypropan-1-amine
CID 170002396
(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane
CID 159124264
1-[3-(oxan-4-ylmethoxy)phenyl]propan-1-ol
CID 142795569

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol (CID 90405447) is 3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol is NCCC(O)c1cccc(OCC2CCS(=O)CC2)c1.
What is the InChIKey of 3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol?
The InChIKey is LRFSYBIYOVDIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c16-7-4-15(17)13-2-1-3-14(10-13)19-11-12-5-8-20(18)9-6-12/h1-3,10,12,15,17H,4-9,11,16H2.
What are the key properties of 3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol?
3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol has a molecular weight of 297.42 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol is sourced from PubChem (CID 90405447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).