3-(hydroxymethyl)-1,1-dioxo-1,4-thiazepan-5-one

C6H11NO4S — CID 84772735

IUPAC3-(hydroxymethyl)-1,1-dioxo-1,4-thiazepan-5-one
SMILESO=C1CCS(=O)(=O)CC(CO)N1
InChIInChI=1S/C6H11NO4S/c8-3-5-4-12(10,11)2-1-6(9)7-5/h5,8H,1-4H2,(H,7,9)
InChIKeySOFGJYHWBXOAGO-UHFFFAOYSA-N
MW193.22 g/mol
LogP-1.72
Rot. Bonds1

About 3-(hydroxymethyl)-1,1-dioxo-1,4-thiazepan-5-one

3-(hydroxymethyl)-1,1-dioxo-1,4-thiazepan-5-one (PubChem CID 84772735) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1,1-dioxo-1,4-thiazepan-5-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1,1-dioxo-1,4-thiazepan-5-one
PubChem CID84772735
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name3-(hydroxymethyl)-1,1-dioxo-1,4-thiazepan-5-one
SMILESO=C1CCS(=O)(=O)CC(CO)N1
InChIInChI=1S/C6H11NO4S/c8-3-5-4-12(10,11)2-1-6(9)7-5/h5,8H,1-4H2,(H,7,9)
InChIKeySOFGJYHWBXOAGO-UHFFFAOYSA-N
XLogP-1.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]methanol
CID 91666874
5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one
CID 60727214
[4-[(1,1-dioxothian-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 117270425
ethane;6-(hydroxymethyl)piperazin-2-one
CID 170608951
4-cycloheptyl-6-(hydroxymethyl)piperazin-2-one
CID 117026734
6-(hydroxymethyl)-4-(3-hydroxypropyl)piperazin-2-one
CID 68639671
(5R)-5-(sulfanylmethyl)pyrrolidin-2-one
CID 59949416
3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide
CID 66233541
ethane;4-(hydroxymethyl)-1-methylimidazolidin-2-one
CID 170608937
2-amino-6-(hydroxymethyl)-1,3-diazinan-4-one
CID 74659874
(5S)-5-(aminomethyl)pyrrolidin-2-one;hydrochloride
CID 86767658
3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide
CID 107511171

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1,1-dioxo-1,4-thiazepan-5-one?
The IUPAC name of 3-(hydroxymethyl)-1,1-dioxo-1,4-thiazepan-5-one (CID 84772735) is 3-(hydroxymethyl)-1,1-dioxo-1,4-thiazepan-5-one.
What is the SMILES notation for 3-(hydroxymethyl)-1,1-dioxo-1,4-thiazepan-5-one?
The canonical SMILES for 3-(hydroxymethyl)-1,1-dioxo-1,4-thiazepan-5-one is O=C1CCS(=O)(=O)CC(CO)N1.
What is the InChIKey of 3-(hydroxymethyl)-1,1-dioxo-1,4-thiazepan-5-one?
The InChIKey is SOFGJYHWBXOAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c8-3-5-4-12(10,11)2-1-6(9)7-5/h5,8H,1-4H2,(H,7,9).
What are the key properties of 3-(hydroxymethyl)-1,1-dioxo-1,4-thiazepan-5-one?
3-(hydroxymethyl)-1,1-dioxo-1,4-thiazepan-5-one has a molecular weight of 193.22 g/mol, XLogP of -1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1,1-dioxo-1,4-thiazepan-5-one is sourced from PubChem (CID 84772735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).