1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one

C16H31NO3S — CID 116595448

IUPAC1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one
SMILESCCCCCCCCCCC(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C16H31NO3S/c1-2-3-4-5-6-7-8-9-10-16(18)13-15-14-21(19,20)12-11-17-15/h15,17H,2-14H2,1H3
InChIKeyNMSCDISKWGHDSW-UHFFFAOYSA-N
MW317.50 g/mol
LogP2.86
Rot. Bonds11

About 1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one

1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one (PubChem CID 116595448) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one
PubChem CID116595448
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one
SMILESCCCCCCCCCCC(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C16H31NO3S/c1-2-3-4-5-6-7-8-9-10-16(18)13-15-14-21(19,20)12-11-17-15/h15,17H,2-14H2,1H3
InChIKeyNMSCDISKWGHDSW-UHFFFAOYSA-N
XLogP2.86
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-octylacetamide
CID 115568056
pentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
CID 80518817
1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one
CID 116595616
1-thiomorpholin-3-ylnonan-2-one
CID 116586482
propyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
CID 80518970
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-methylcyclohexyl)ethanone
CID 116595583
1-piperidin-4-ylundecan-2-one
CID 116559812
[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]methanol
CID 91666874
N-(2,2-dimethylbutyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 103461661
2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid
CID 80520889
(3,4-dimethylcyclohexyl) 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
CID 80518802
methyl 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]acetate
CID 80520066

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one (CID 116595448) is 1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one is CCCCCCCCCCC(=O)CC1CS(=O)(=O)CCN1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one?
The InChIKey is NMSCDISKWGHDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-2-3-4-5-6-7-8-9-10-16(18)13-15-14-21(19,20)12-11-17-15/h15,17H,2-14H2,1H3.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one?
1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one has a molecular weight of 317.50 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one is sourced from PubChem (CID 116595448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).