1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-one

C9H17NO3S — CID 58845601

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO3S/c1-8(2)7-9(11)10-3-5-14(12,13)6-4-10/h8H,3-7H2,1-2H3
InChIKeyITLKCVJJGCKPFJ-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.29
Rot. Bonds2

About 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-one

1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-one (PubChem CID 58845601) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-one
PubChem CID58845601
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO3S/c1-8(2)7-9(11)10-3-5-14(12,13)6-4-10/h8H,3-7H2,1-2H3
InChIKeyITLKCVJJGCKPFJ-UHFFFAOYSA-N
XLogP0.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(Ethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 719632
Cambridge id 5119331
CID 774445
Butyramide, 2-(ethylsulfonyl)-N,N,2-triethyl-
CID 48208
3-Methyl-1-[4-(propylsulfonyl)piperazin-1-yl]butan-1-one
CID 719646
1-(1,1-Dioxidothiomorpholino)butan-1-one
CID 58842887
(1,1-Dioxothiolan-3-yl)-(4-propylpiperazin-1-yl)methanone
CID 6499042
N-[(3S)-1,1-dioxothiolan-3-yl]-N,3-dimethylbutanamide
CID 7613961
3-Cyclopentylsulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 51081628
1-(3-Methylpiperidin-1-yl)-2-methylsulfonylpropan-1-one
CID 53523409
3,3-Dimethyl-1-(4-(methylsulfonyl)piperidin-1-yl)butan-1-one
CID 71805633
N,N-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)sulfonylbutanamide
CID 78877087
4-Tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
CID 86780939

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-one (CID 58845601) is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-one is CC(C)CC(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-one?
The InChIKey is ITLKCVJJGCKPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-8(2)7-9(11)10-3-5-14(12,13)6-4-10/h8H,3-7H2,1-2H3.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-one?
1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-one has a molecular weight of 219.31 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-one is sourced from PubChem (CID 58845601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).