(1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone

C13H23NO4S — CID 116635971

IUPAC(1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(C1CCCCS1(=O)=O)N1CCCCCC1CO
InChIInChI=1S/C13H23NO4S/c15-10-11-6-2-1-4-8-14(11)13(16)12-7-3-5-9-19(12,17)18/h11-12,15H,1-10H2
InChIKeyHKSCLEMTGJVVGZ-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.72
Rot. Bonds2

About (1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone

(1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116635971) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116635971
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name(1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(C1CCCCS1(=O)=O)N1CCCCCC1CO
InChIInChI=1S/C13H23NO4S/c15-10-11-6-2-1-4-8-14(11)13(16)12-7-3-5-9-19(12,17)18/h11-12,15H,1-10H2
InChIKeyHKSCLEMTGJVVGZ-UHFFFAOYSA-N
XLogP0.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 104520841
[2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone
CID 104522504
(1,1-dioxothiolan-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636225
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
(1,1-dioxothian-2-yl)-piperidin-1-ylmethanone
CID 104520379
cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030199
4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116635794
[(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone
CID 97352110
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371
2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116634329
[4-(aminomethyl)cyclohexyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 104963820
(1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104520424

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116635971) is (1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone is O=C(C1CCCCS1(=O)=O)N1CCCCCC1CO.
What is the InChIKey of (1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is HKSCLEMTGJVVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c15-10-11-6-2-1-4-8-14(11)13(16)12-7-3-5-9-19(12,17)18/h11-12,15H,1-10H2.
What are the key properties of (1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
(1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 289.40 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116635971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).