(1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol

C13H18FNO3S — CID 102884592

IUPAC(1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol
SMILESCC1CS(=O)(=O)CCN1c1ccc([C@H](C)O)cc1F
InChIInChI=1S/C13H18FNO3S/c1-9-8-19(17,18)6-5-15(9)13-4-3-11(10(2)16)7-12(13)14/h3-4,7,9-10,16H,5-6,8H2,1-2H3/t9?,10-/m0/s1
InChIKeyRFTKTBPKGZPRFI-AXDSSHIGSA-N
MW287.36 g/mol
LogP1.50
Rot. Bonds2

About (1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol

(1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol (PubChem CID 102884592) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol
PubChem CID102884592
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name(1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol
SMILESCC1CS(=O)(=O)CCN1c1ccc([C@H](C)O)cc1F
InChIInChI=1S/C13H18FNO3S/c1-9-8-19(17,18)6-5-15(9)13-4-3-11(10(2)16)7-12(13)14/h3-4,7,9-10,16H,5-6,8H2,1-2H3/t9?,10-/m0/s1
InChIKeyRFTKTBPKGZPRFI-AXDSSHIGSA-N
XLogP1.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol with MolForge

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Related Compounds

N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine
CID 102884919
(1S)-1-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol
CID 102884577
5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
CID 102884312
4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 107085438
1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine
CID 102883963
(1S)-1-[4-(2,3-dimethylthiomorpholin-4-yl)-3-fluorophenyl]ethanol
CID 104874581
4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
CID 102884564
[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanol
CID 102884600
1-[4-(2,5-dimethylmorpholin-4-yl)-3-fluorophenyl]ethanol
CID 43544807
2,4-difluoro-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)aniline
CID 102882483
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline
CID 102882511
2-(1-hydroxyethyl)-5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenol
CID 102884585

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol?
The IUPAC name of (1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol (CID 102884592) is (1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol is CC1CS(=O)(=O)CCN1c1ccc([C@H](C)O)cc1F.
What is the InChIKey of (1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol?
The InChIKey is RFTKTBPKGZPRFI-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-9-8-19(17,18)6-5-15(9)13-4-3-11(10(2)16)7-12(13)14/h3-4,7,9-10,16H,5-6,8H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of (1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol?
(1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol has a molecular weight of 287.36 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol is sourced from PubChem (CID 102884592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).