1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one

C12H23NO3S — CID 103578357

IUPAC1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCN1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H23NO3S/c1-12(2,3)11(14)5-7-13-6-4-9-17(15,16)10-8-13/h4-10H2,1-3H3
InChIKeyCLLDFTWMXYPMRI-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.11
Rot. Bonds3

About 1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one

1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one (PubChem CID 103578357) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one
PubChem CID103578357
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCN1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H23NO3S/c1-12(2,3)11(14)5-7-13-6-4-9-17(15,16)10-8-13/h4-10H2,1-3H3
InChIKeyCLLDFTWMXYPMRI-UHFFFAOYSA-N
XLogP1.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one
CID 62624586
1-(4-ethylpiperazin-1-yl)-4,4-dimethylpentan-3-one
CID 62625465
6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine
CID 114083387
4,4-dimethyl-1-thiomorpholin-4-ylpentan-3-one
CID 62624932
3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one
CID 113354769
4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one
CID 62968608
1-(4-but-1-en-2-ylpiperazin-1-yl)-4,4-dimethylpentan-3-one
CID 118358850
1-[4-(1-hydroxyethyl)piperidin-1-yl]-4,4-dimethylpentan-3-one
CID 103578354
1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclobutan-1-ol
CID 127456788
1-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylpentan-2-one
CID 134570730
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol
CID 114083823
3-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)-2-methylpropan-1-ol
CID 114083818

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one (CID 103578357) is 1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)CCN1CCCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one?
The InChIKey is CLLDFTWMXYPMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-12(2,3)11(14)5-7-13-6-4-9-17(15,16)10-8-13/h4-10H2,1-3H3.
What are the key properties of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one?
1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one has a molecular weight of 261.39 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 103578357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).