3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one

C8H14ClNO3S2 — CID 66384162

IUPAC3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
SMILESCS(=O)(=O)C1CSCCN1C(=O)CCCl
InChIInChI=1S/C8H14ClNO3S2/c1-15(12,13)8-6-14-5-4-10(8)7(11)2-3-9/h8H,2-6H2,1H3
InChIKeyTVMXBBIDCYOVRH-UHFFFAOYSA-N
MW271.79 g/mol
LogP0.56
Rot. Bonds3

About 3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one

3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one (PubChem CID 66384162) has the molecular formula C8H14ClNO3S2 and a molecular weight of 271.79 g/mol. Its IUPAC name is 3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
PubChem CID66384162
Molecular FormulaC8H14ClNO3S2
Molecular Weight271.79 g/mol
Exact Mass271.01
IUPAC Name3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
SMILESCS(=O)(=O)C1CSCCN1C(=O)CCCl
InChIInChI=1S/C8H14ClNO3S2/c1-15(12,13)8-6-14-5-4-10(8)7(11)2-3-9/h8H,2-6H2,1H3
InChIKeyTVMXBBIDCYOVRH-UHFFFAOYSA-N
XLogP0.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66383779
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
CID 66382518
N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide
CID 66381919
2-[2-(3-methylsulfonylthiomorpholin-4-yl)-2-oxoethoxy]acetic acid
CID 66384334
2-(2-aminoethoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 79478289
5-amino-4-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)pentan-1-one
CID 82688884
3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide
CID 66384218
(4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one
CID 129380735
N-methyl-3-methylsulfonylthiomorpholine-4-carboxamide
CID 116656564
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one
CID 107031839
(3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one
CID 66384023

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one (CID 66384162) is 3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one is CS(=O)(=O)C1CSCCN1C(=O)CCCl.
What is the InChIKey of 3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one?
The InChIKey is TVMXBBIDCYOVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO3S2/c1-15(12,13)8-6-14-5-4-10(8)7(11)2-3-9/h8H,2-6H2,1H3.
What are the key properties of 3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one?
3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one has a molecular weight of 271.79 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one is sourced from PubChem (CID 66384162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).