3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

C8H14ClNO3S — CID 102883010

IUPAC3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC1CS(=O)(=O)CCN1C(=O)CCCl
InChIInChI=1S/C8H14ClNO3S/c1-7-6-14(12,13)5-4-10(7)8(11)2-3-9/h7H,2-6H2,1H3
InChIKeyACBLPMLDMQFHOL-UHFFFAOYSA-N
MW239.72 g/mol
LogP0.26
Rot. Bonds2

About 3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (PubChem CID 102883010) has the molecular formula C8H14ClNO3S and a molecular weight of 239.72 g/mol. Its IUPAC name is 3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
PubChem CID102883010
Molecular FormulaC8H14ClNO3S
Molecular Weight239.72 g/mol
Exact Mass239.04
IUPAC Name3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC1CS(=O)(=O)CCN1C(=O)CCCl
InChIInChI=1S/C8H14ClNO3S/c1-7-6-14(12,13)5-4-10(7)8(11)2-3-9/h7H,2-6H2,1H3
InChIKeyACBLPMLDMQFHOL-UHFFFAOYSA-N
XLogP0.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.72
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
CID 103797329
3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 102882275
2-(4-aminophenoxy)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102882184
1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 102883016
4-(2-chloroethyl)-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885899
1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119791797
2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102883320
(2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide
CID 103885017
2-(3-amino-1,2,4-triazol-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102882210
3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid
CID 102883221
(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(4-methylpiperidin-1-yl)methanone
CID 102883074
2-methyl-3-(methylamino)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 103811877

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (CID 102883010) is 3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is CC1CS(=O)(=O)CCN1C(=O)CCCl.
What is the InChIKey of 3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The InChIKey is ACBLPMLDMQFHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO3S/c1-7-6-14(12,13)5-4-10(7)8(11)2-3-9/h7H,2-6H2,1H3.
What are the key properties of 3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one has a molecular weight of 239.72 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is sourced from PubChem (CID 102883010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).