1-[2-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanol

C13H18ClNO3S2 — CID 66382604

IUPAC1-[2-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanol
SMILESCC(O)c1ccc(N2CCSCC2S(C)(=O)=O)cc1Cl
InChIInChI=1S/C13H18ClNO3S2/c1-9(16)11-4-3-10(7-12(11)14)15-5-6-19-8-13(15)20(2,17)18/h3-4,7,9,13,16H,5-6,8H2,1-2H3
InChIKeyITUFIFHBTJXKEY-UHFFFAOYSA-N
MW335.88 g/mol
LogP2.32
Rot. Bonds3

About 1-[2-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanol

1-[2-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanol (PubChem CID 66382604) has the molecular formula C13H18ClNO3S2 and a molecular weight of 335.88 g/mol. Its IUPAC name is 1-[2-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[2-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanol
PubChem CID66382604
Molecular FormulaC13H18ClNO3S2
Molecular Weight335.88 g/mol
Exact Mass335.04
IUPAC Name1-[2-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanol
SMILESCC(O)c1ccc(N2CCSCC2S(C)(=O)=O)cc1Cl
InChIInChI=1S/C13H18ClNO3S2/c1-9(16)11-4-3-10(7-12(11)14)15-5-6-19-8-13(15)20(2,17)18/h3-4,7,9,13,16H,5-6,8H2,1-2H3
InChIKeyITUFIFHBTJXKEY-UHFFFAOYSA-N
XLogP2.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol
CID 79604170
2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol
CID 79591492
4-(2-chloro-4-pyridinyl)-3-methylsulfonylthiomorpholine
CID 102824290
2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
CID 81277243
N-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 66382807
2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 107279347
1-[2-chloro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanol
CID 102782260
4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 113315817
1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
CID 66382401
5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide
CID 107196208
5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid
CID 114919770
1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine
CID 114861896

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanol?
The IUPAC name of 1-[2-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanol (CID 66382604) is 1-[2-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanol.
What is the SMILES notation for 1-[2-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanol?
The canonical SMILES for 1-[2-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanol is CC(O)c1ccc(N2CCSCC2S(C)(=O)=O)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanol?
The InChIKey is ITUFIFHBTJXKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S2/c1-9(16)11-4-3-10(7-12(11)14)15-5-6-19-8-13(15)20(2,17)18/h3-4,7,9,13,16H,5-6,8H2,1-2H3.
What are the key properties of 1-[2-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanol?
1-[2-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanol has a molecular weight of 335.88 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanol is sourced from PubChem (CID 66382604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).