3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one

C9H17NO2S2 — CID 107025927

IUPAC3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one
SMILESCC(C)C(S)C(=O)N1CCS(=O)CC1
InChIInChI=1S/C9H17NO2S2/c1-7(2)8(13)9(11)10-3-5-14(12)6-4-10/h7-8,13H,3-6H2,1-2H3
InChIKeyVIEMCRRVVWWALT-UHFFFAOYSA-N
MW235.37 g/mol
LogP0.53
Rot. Bonds2

About 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one

3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one (PubChem CID 107025927) has the molecular formula C9H17NO2S2 and a molecular weight of 235.37 g/mol. Its IUPAC name is 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one.

Molecular Properties

Compound Name3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one
PubChem CID107025927
Molecular FormulaC9H17NO2S2
Molecular Weight235.37 g/mol
Exact Mass235.07
IUPAC Name3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one
SMILESCC(C)C(S)C(=O)N1CCS(=O)CC1
InChIInChI=1S/C9H17NO2S2/c1-7(2)8(13)9(11)10-3-5-14(12)6-4-10/h7-8,13H,3-6H2,1-2H3
InChIKeyVIEMCRRVVWWALT-UHFFFAOYSA-N
XLogP0.53
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one
CID 107021855
(2R)-2-amino-1-(1-oxo-1,4-thiazinan-4-yl)pentan-1-one
CID 94243526
N,N-diethyl-1-oxo-1,4-thiazinane-4-carboxamide
CID 116654802
(2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one
CID 130750177
1-(1-oxo-1,4-thiazepan-4-yl)ethanone
CID 118104177
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107022223
N'-hydroxy-2-(1-oxo-1,4-thiazinane-4-carbonyl)butanimidamide
CID 76926596
1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107037146
1-(aziridin-1-yl)-2,3-dimethylbutan-1-one
CID 126991389
ethane;(4-methylpiperazin-1-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 176959658
1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one
CID 78952144
1-[3-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107023266

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one?
The IUPAC name of 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one (CID 107025927) is 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one.
What is the SMILES notation for 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one?
The canonical SMILES for 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one is CC(C)C(S)C(=O)N1CCS(=O)CC1.
What is the InChIKey of 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one?
The InChIKey is VIEMCRRVVWWALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S2/c1-7(2)8(13)9(11)10-3-5-14(12)6-4-10/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one?
3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one has a molecular weight of 235.37 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one is sourced from PubChem (CID 107025927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).