4-tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one

C13H25NO3S2 — CID 86780939

IUPAC4-tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
SMILESCC1CS(=O)(=O)CCN1C(=O)CCCSC(C)(C)C
InChIInChI=1S/C13H25NO3S2/c1-11-10-19(16,17)9-7-14(11)12(15)6-5-8-18-13(2,3)4/h11H,5-10H2,1-4H3
InChIKeyIPIUSUXUBOAPIU-UHFFFAOYSA-N
MW307.48 g/mol
LogP1.94
Rot. Bonds4

About 4-tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one

4-tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one (PubChem CID 86780939) has the molecular formula C13H25NO3S2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one.

Molecular Properties

Compound Name4-tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
PubChem CID86780939
Molecular FormulaC13H25NO3S2
Molecular Weight307.48 g/mol
Exact Mass307.13
IUPAC Name4-tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
SMILESCC1CS(=O)(=O)CCN1C(=O)CCCSC(C)(C)C
InChIInChI=1S/C13H25NO3S2/c1-11-10-19(16,17)9-7-14(11)12(15)6-5-8-18-13(2,3)4/h11H,5-10H2,1-4H3
InChIKeyIPIUSUXUBOAPIU-UHFFFAOYSA-N
XLogP1.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-(2-methylpropyl)cyclopropanecarboxamide
CID 16270080
N-(1,1-dioxothiolan-3-yl)-N-ethylcyclopropanecarboxamide
CID 18573525
N-butyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)cyclopropanecarboxamide
CID 18573526
Cambridge id 5119331
CID 774445
4-(Ethanesulfonyl)-1-(piperidin-1-yl)hexan-1-one
CID 49860
3-Cyclopentylsulfonyl-1-(2-methylpiperidin-1-yl)propan-1-one
CID 51081804
1-(1,1-Dioxidothiomorpholino)butan-1-one
CID 58842887
N-[(3S)-1,1-dioxothiolan-3-yl]-N,3-dimethylbutanamide
CID 7613961
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
1-[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4,4,4-trifluorobutan-1-one
CID 99839693
1-[(1R)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4,4,4-trifluorobutan-1-one
CID 99839695

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one?
The IUPAC name of 4-tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one (CID 86780939) is 4-tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one.
What is the SMILES notation for 4-tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one?
The canonical SMILES for 4-tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one is CC1CS(=O)(=O)CCN1C(=O)CCCSC(C)(C)C.
What is the InChIKey of 4-tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one?
The InChIKey is IPIUSUXUBOAPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S2/c1-11-10-19(16,17)9-7-14(11)12(15)6-5-8-18-13(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of 4-tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one?
4-tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one has a molecular weight of 307.48 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one is sourced from PubChem (CID 86780939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).