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

C9H16ClNO3S2 — CID 66383779

IUPAC4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
SMILESCS(=O)(=O)C1CSCCN1C(=O)CCCCl
InChIInChI=1S/C9H16ClNO3S2/c1-16(13,14)9-7-15-6-5-11(9)8(12)3-2-4-10/h9H,2-7H2,1H3
InChIKeyFAYFUMHPIMQRGI-UHFFFAOYSA-N
MW285.82 g/mol
LogP0.95
Rot. Bonds4

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

4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one (PubChem CID 66383779) has the molecular formula C9H16ClNO3S2 and a molecular weight of 285.82 g/mol. Its IUPAC name is 4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
PubChem CID66383779
Molecular FormulaC9H16ClNO3S2
Molecular Weight285.82 g/mol
Exact Mass285.03
IUPAC Name4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
SMILESCS(=O)(=O)C1CSCCN1C(=O)CCCCl
InChIInChI=1S/C9H16ClNO3S2/c1-16(13,14)9-7-15-6-5-11(9)8(12)3-2-4-10/h9H,2-7H2,1H3
InChIKeyFAYFUMHPIMQRGI-UHFFFAOYSA-N
XLogP0.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 50.95
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

3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162
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
5-amino-4-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)pentan-1-one
CID 82688884
3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide
CID 66384218
2-(2-aminoethoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 79478289
(4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one
CID 129380735
N-methyl-3-methylsulfonylthiomorpholine-4-carboxamide
CID 116656564
2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 66381773
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one
CID 107031839

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one (CID 66383779) is 4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one is CS(=O)(=O)C1CSCCN1C(=O)CCCCl.
What is the InChIKey of 4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one?
The InChIKey is FAYFUMHPIMQRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3S2/c1-16(13,14)9-7-15-6-5-11(9)8(12)3-2-4-10/h9H,2-7H2,1H3.
What are the key properties of 4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one?
4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one has a molecular weight of 285.82 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one is sourced from PubChem (CID 66383779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).