(2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol

C13H19NO3S — CID 114010346

IUPAC(2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol
SMILESO=S1(=O)CCCCN1[C@H](CO)Cc1ccccc1
InChIInChI=1S/C13H19NO3S/c15-11-13(10-12-6-2-1-3-7-12)14-8-4-5-9-18(14,16)17/h1-3,6-7,13,15H,4-5,8-11H2/t13-/m0/s1
InChIKeyXRHJGBXSXXKXKY-ZDUSSCGKSA-N
MW269.37 g/mol
LogP1.02
Rot. Bonds4

About (2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol

(2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol (PubChem CID 114010346) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol
PubChem CID114010346
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol
SMILESO=S1(=O)CCCCN1[C@H](CO)Cc1ccccc1
InChIInChI=1S/C13H19NO3S/c15-11-13(10-12-6-2-1-3-7-12)14-8-4-5-9-18(14,16)17/h1-3,6-7,13,15H,4-5,8-11H2/t13-/m0/s1
InChIKeyXRHJGBXSXXKXKY-ZDUSSCGKSA-N
XLogP1.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoic acid
CID 24689195
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-phenylethanol
CID 104549561
2-(1,1-dioxothiazinan-2-yl)-4-methylpentan-1-ol
CID 116816702
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidin-2-one
CID 107861552
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione
CID 107861522
(2R)-2-morpholin-4-yl-3-phenylpropan-1-ol
CID 107861547
2-(1,3-dihydroisoindol-2-yl)-3-phenylpropan-1-ol
CID 72965520
2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104549566
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoic acid
CID 10265079
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-phenylacetic acid
CID 24688909
4-(1-hydroxy-3-phenylpropan-2-yl)thiomorpholine-3,5-dione
CID 104570912
3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 114010352

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol (CID 114010346) is (2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol is O=S1(=O)CCCCN1[C@H](CO)Cc1ccccc1.
What is the InChIKey of (2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol?
The InChIKey is XRHJGBXSXXKXKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19NO3S/c15-11-13(10-12-6-2-1-3-7-12)14-8-4-5-9-18(14,16)17/h1-3,6-7,13,15H,4-5,8-11H2/t13-/m0/s1.
What are the key properties of (2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol?
(2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol has a molecular weight of 269.37 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol is sourced from PubChem (CID 114010346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).