2-[2-(hydroxymethyl)azepan-1-yl]sulfonylbutanethioamide

C11H22N2O3S2 — CID 116634816

IUPAC2-[2-(hydroxymethyl)azepan-1-yl]sulfonylbutanethioamide
SMILESCCC(C(N)=S)S(=O)(=O)N1CCCCCC1CO
InChIInChI=1S/C11H22N2O3S2/c1-2-10(11(12)17)18(15,16)13-7-5-3-4-6-9(13)8-14/h9-10,14H,2-8H2,1H3,(H2,12,17)
InChIKeyLRMANEBAJUTBRG-UHFFFAOYSA-N
MW294.44 g/mol
LogP0.62
Rot. Bonds5

About 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylbutanethioamide

2-[2-(hydroxymethyl)azepan-1-yl]sulfonylbutanethioamide (PubChem CID 116634816) has the molecular formula C11H22N2O3S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylbutanethioamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)azepan-1-yl]sulfonylbutanethioamide
PubChem CID116634816
Molecular FormulaC11H22N2O3S2
Molecular Weight294.44 g/mol
Exact Mass294.11
IUPAC Name2-[2-(hydroxymethyl)azepan-1-yl]sulfonylbutanethioamide
SMILESCCC(C(N)=S)S(=O)(=O)N1CCCCCC1CO
InChIInChI=1S/C11H22N2O3S2/c1-2-10(11(12)17)18(15,16)13-7-5-3-4-6-9(13)8-14/h9-10,14H,2-8H2,1H3,(H2,12,17)
InChIKeyLRMANEBAJUTBRG-UHFFFAOYSA-N
XLogP0.62
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile
CID 79560682
(1-propylsulfonylpiperidin-2-yl)methanol
CID 43574448
2-(hydroxymethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)piperidine-1-sulfonamide
CID 112667005
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 107215353
2-(2-ethylazepan-1-yl)sulfonylpropanoic acid
CID 104689170
[1-(4-methylpiperidin-1-yl)sulfonylazepan-2-yl]methanol
CID 116636735
2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 61407406
4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide
CID 61407453
N-(3-aminopropyl)-2-(hydroxymethyl)-N-methylazepane-1-sulfonamide
CID 116634407
(1-propylsulfonylpyrrolidin-2-yl)methanol
CID 61408748
2-(2-hydroxyethyl)piperidine-1-sulfonamide
CID 112689810
methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate
CID 116636738

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylbutanethioamide?
The IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylbutanethioamide (CID 116634816) is 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylbutanethioamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylbutanethioamide?
The canonical SMILES for 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylbutanethioamide is CCC(C(N)=S)S(=O)(=O)N1CCCCCC1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylbutanethioamide?
The InChIKey is LRMANEBAJUTBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S2/c1-2-10(11(12)17)18(15,16)13-7-5-3-4-6-9(13)8-14/h9-10,14H,2-8H2,1H3,(H2,12,17).
What are the key properties of 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylbutanethioamide?
2-[2-(hydroxymethyl)azepan-1-yl]sulfonylbutanethioamide has a molecular weight of 294.44 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylbutanethioamide is sourced from PubChem (CID 116634816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).