(1R,2S)-2-amino-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluoropropan-1-ol

C13H19FN2O3S — CID 71050351

IUPAC(1R,2S)-2-amino-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluoropropan-1-ol
SMILESN[C@H](CF)[C@H](O)c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H19FN2O3S/c14-9-12(15)13(17)10-1-3-11(4-2-10)16-5-7-20(18,19)8-6-16/h1-4,12-13,17H,5-9,15H2/t12-,13-/m1/s1
InChIKeyQOUJHHPFLFSSOO-CHWSQXEVSA-N
MW302.37 g/mol
LogP0.25
Rot. Bonds4

About (1R,2S)-2-amino-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluoropropan-1-ol

(1R,2S)-2-amino-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluoropropan-1-ol (PubChem CID 71050351) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluoropropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluoropropan-1-ol
PubChem CID71050351
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name(1R,2S)-2-amino-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluoropropan-1-ol
SMILESN[C@H](CF)[C@H](O)c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H19FN2O3S/c14-9-12(15)13(17)10-1-3-11(4-2-10)16-5-7-20(18,19)8-6-16/h1-4,12-13,17H,5-9,15H2/t12-,13-/m1/s1
InChIKeyQOUJHHPFLFSSOO-CHWSQXEVSA-N
XLogP0.25
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thiohydroxylamine
CID 167295048
(1S,2R)-2-amino-3-fluoro-1-(4-iodophenyl)propan-1-ol
CID 124657692
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 59154959
2-amino-1-(4-ethylphenyl)-3-fluoropropan-1-ol
CID 123193728
(2S)-2-amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69143338
3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
CID 170829272
3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol
CID 170828993
(1R,2S)-1-phenyl-2-(4-piperidin-1-ylphenyl)ethane-1,2-diol
CID 102036092
carbon dioxide;4-(4-methylphenyl)-1,4-thiazinane 1,1-dioxide
CID 160755106
(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]propan-1-amine
CID 103937012
(1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine
CID 114068960
(1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol
CID 71050083

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluoropropan-1-ol?
The IUPAC name of (1R,2S)-2-amino-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluoropropan-1-ol (CID 71050351) is (1R,2S)-2-amino-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluoropropan-1-ol.
What is the SMILES notation for (1R,2S)-2-amino-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluoropropan-1-ol?
The canonical SMILES for (1R,2S)-2-amino-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluoropropan-1-ol is N[C@H](CF)[C@H](O)c1ccc(N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of (1R,2S)-2-amino-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluoropropan-1-ol?
The InChIKey is QOUJHHPFLFSSOO-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c14-9-12(15)13(17)10-1-3-11(4-2-10)16-5-7-20(18,19)8-6-16/h1-4,12-13,17H,5-9,15H2/t12-,13-/m1/s1.
What are the key properties of (1R,2S)-2-amino-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluoropropan-1-ol?
(1R,2S)-2-amino-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluoropropan-1-ol has a molecular weight of 302.37 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluoropropan-1-ol is sourced from PubChem (CID 71050351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).