2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone

C9H15NOS2 — CID 130723803

IUPAC2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone
SMILESO=C(CC1CC1)N1CCSSCC1
InChIInChI=1S/C9H15NOS2/c11-9(7-8-1-2-8)10-3-5-12-13-6-4-10/h8H,1-7H2
InChIKeyZPAMFCANLOUHSM-UHFFFAOYSA-N
MW217.36 g/mol
LogP2.01
Rot. Bonds2

About 2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone

2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone (PubChem CID 130723803) has the molecular formula C9H15NOS2 and a molecular weight of 217.36 g/mol. Its IUPAC name is 2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone
PubChem CID130723803
Molecular FormulaC9H15NOS2
Molecular Weight217.36 g/mol
Exact Mass217.06
IUPAC Name2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone
SMILESO=C(CC1CC1)N1CCSSCC1
InChIInChI=1S/C9H15NOS2/c11-9(7-8-1-2-8)10-3-5-12-13-6-4-10/h8H,1-7H2
InChIKeyZPAMFCANLOUHSM-UHFFFAOYSA-N
XLogP2.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-piperidin-1-yl-2-(thian-4-yl)ethanone
CID 71917750
4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde
CID 110850174
2-(4-aminocyclohexyl)-1-piperidin-1-ylethanone;hydrochloride
CID 165412274
2-cyclopentyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
CID 90510592
2-[1-[2-(4-aminocyclohexyl)acetyl]piperidin-4-yl]acetamide
CID 62782565
2-cyclopropyl-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone
CID 143121293
1-(1,2,5-dithiazepan-5-yl)butan-1-one
CID 131201188
2-cyclobutyl-1-(4-methylpiperazin-1-yl)ethanone
CID 103706244
1-(2,2-dimethylthiomorpholin-4-yl)-2-piperidin-4-ylethanone;hydrochloride
CID 119791856
4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid
CID 83145290
2-cyclohexyl-1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]ethanone
CID 119766987
2-cyclopropyl-1-(4-ethyl-1,4-diazepan-1-yl)ethanone
CID 91255593

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone?
The IUPAC name of 2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone (CID 130723803) is 2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone.
What is the SMILES notation for 2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone?
The canonical SMILES for 2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone is O=C(CC1CC1)N1CCSSCC1.
What is the InChIKey of 2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone?
The InChIKey is ZPAMFCANLOUHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS2/c11-9(7-8-1-2-8)10-3-5-12-13-6-4-10/h8H,1-7H2.
What are the key properties of 2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone?
2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone has a molecular weight of 217.36 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone is sourced from PubChem (CID 130723803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).