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

C14H19NO3S — CID 113354769

IUPAC3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one
SMILESO=C(CCN1CCCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C14H19NO3S/c16-14(13-5-2-1-3-6-13)7-9-15-8-4-11-19(17,18)12-10-15/h1-3,5-6H,4,7-12H2
InChIKeyFHWSLXSMDYUSSO-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.38
Rot. Bonds4

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

3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one (PubChem CID 113354769) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one
PubChem CID113354769
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one
SMILESO=C(CCN1CCCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C14H19NO3S/c16-14(13-5-2-1-3-6-13)7-9-15-8-4-11-19(17,18)12-10-15/h1-3,5-6H,4,7-12H2
InChIKeyFHWSLXSMDYUSSO-UHFFFAOYSA-N
XLogP1.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 62619364
3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one
CID 43793154
1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 62612808
3-(4-methylpiperazin-1-yl)-1-phenylpropan-1-one chloride
CID 21231581
3-(8-azaspiro[4.5]decan-8-yl)-1-phenylpropan-1-one
CID 63160113
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylpropan-1-one
CID 103935807
3-(4-methylazepan-1-yl)-1-phenylpropan-1-one
CID 55249403
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-phenylpropan-1-one
CID 118909812
ethane;1-phenyl-3-thiomorpholin-4-ylpropan-1-one
CID 91194535
1-(4-phenoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 82051060
3-(4-cyclohexylpiperazin-1-yl)-1-phenylpropan-1-one
CID 166604154

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one (CID 113354769) is 3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one is O=C(CCN1CCCS(=O)(=O)CC1)c1ccccc1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one?
The InChIKey is FHWSLXSMDYUSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-14(13-5-2-1-3-6-13)7-9-15-8-4-11-19(17,18)12-10-15/h1-3,5-6H,4,7-12H2.
What are the key properties of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one?
3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one has a molecular weight of 281.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 113354769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).