1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone

C13H23NO3S2 — CID 95572289

IUPAC1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone
SMILESO=C(CS[C@H]1CCS(=O)(=O)C1)N1CCCCCCC1
InChIInChI=1S/C13H23NO3S2/c15-13(14-7-4-2-1-3-5-8-14)10-18-12-6-9-19(16,17)11-12/h12H,1-11H2/t12-/m0/s1
InChIKeyGWTAXUKEPGKGEU-LBPRGKRZSA-N
MW305.47 g/mol
LogP1.70
Rot. Bonds3

About 1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone

1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone (PubChem CID 95572289) has the molecular formula C13H23NO3S2 and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone
PubChem CID95572289
Molecular FormulaC13H23NO3S2
Molecular Weight305.47 g/mol
Exact Mass305.11
IUPAC Name1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone
SMILESO=C(CS[C@H]1CCS(=O)(=O)C1)N1CCCCCCC1
InChIInChI=1S/C13H23NO3S2/c15-13(14-7-4-2-1-3-5-8-14)10-18-12-6-9-19(16,17)11-12/h12H,1-11H2/t12-/m0/s1
InChIKeyGWTAXUKEPGKGEU-LBPRGKRZSA-N
XLogP1.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,1-dioxothiolan-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 60667109
2-cyclopentylsulfanyl-1-piperidin-1-ylethanone
CID 47003991
2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43572871
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9207349
2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 3094616
1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146746
2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-1-piperidin-1-ylethanone
CID 114236019
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204
1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842
2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone
CID 110848611
1-pyrrolidin-1-yl-2-pyrrolidin-3-ylsulfanylethanone
CID 71777928
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone?
The IUPAC name of 1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone (CID 95572289) is 1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone is O=C(CS[C@H]1CCS(=O)(=O)C1)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone?
The InChIKey is GWTAXUKEPGKGEU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23NO3S2/c15-13(14-7-4-2-1-3-5-8-14)10-18-12-6-9-19(16,17)11-12/h12H,1-11H2/t12-/m0/s1.
What are the key properties of 1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone?
1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone has a molecular weight of 305.47 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone is sourced from PubChem (CID 95572289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).