1-(1,2,5-dithiazepan-5-yl)butan-1-one

C8H15NOS2 — CID 131201188

IUPAC1-(1,2,5-dithiazepan-5-yl)butan-1-one
SMILESCCCC(=O)N1CCSSCC1
InChIInChI=1S/C8H15NOS2/c1-2-3-8(10)9-4-6-11-12-7-5-9/h2-7H2,1H3
InChIKeyOJGUQONNYBMOIB-UHFFFAOYSA-N
MW205.35 g/mol
LogP2.01
Rot. Bonds2

About 1-(1,2,5-dithiazepan-5-yl)butan-1-one

1-(1,2,5-dithiazepan-5-yl)butan-1-one (PubChem CID 131201188) has the molecular formula C8H15NOS2 and a molecular weight of 205.35 g/mol. Its IUPAC name is 1-(1,2,5-dithiazepan-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(1,2,5-dithiazepan-5-yl)butan-1-one
PubChem CID131201188
Molecular FormulaC8H15NOS2
Molecular Weight205.35 g/mol
Exact Mass205.06
IUPAC Name1-(1,2,5-dithiazepan-5-yl)butan-1-one
SMILESCCCC(=O)N1CCSSCC1
InChIInChI=1S/C8H15NOS2/c1-2-3-8(10)9-4-6-11-12-7-5-9/h2-7H2,1H3
InChIKeyOJGUQONNYBMOIB-UHFFFAOYSA-N
XLogP2.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.35
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-(1,4-thiazepan-4-yl)butan-1-one
CID 60774029
ethane;1-pyrrolidin-1-ylbutan-1-one
CID 142223486
1-piperazin-1-ylbutan-1-one;hydrochloride
CID 67460380
1-thiomorpholin-4-ylhexadecan-1-one
CID 54266223
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
1-(4-amino-4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 130718845
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
1-(4-octylpiperazin-1-yl)butan-1-one
CID 170041976
4-butanoyl-N-propylpiperazine-1-carboxamide
CID 110810606
2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone
CID 130723803
1-butanoylpiperidine-4-carbonitrile
CID 39237347
1-piperidin-1-ylhexane-1,3-dione
CID 101450737

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,5-dithiazepan-5-yl)butan-1-one?
The IUPAC name of 1-(1,2,5-dithiazepan-5-yl)butan-1-one (CID 131201188) is 1-(1,2,5-dithiazepan-5-yl)butan-1-one.
What is the SMILES notation for 1-(1,2,5-dithiazepan-5-yl)butan-1-one?
The canonical SMILES for 1-(1,2,5-dithiazepan-5-yl)butan-1-one is CCCC(=O)N1CCSSCC1.
What is the InChIKey of 1-(1,2,5-dithiazepan-5-yl)butan-1-one?
The InChIKey is OJGUQONNYBMOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS2/c1-2-3-8(10)9-4-6-11-12-7-5-9/h2-7H2,1H3.
What are the key properties of 1-(1,2,5-dithiazepan-5-yl)butan-1-one?
1-(1,2,5-dithiazepan-5-yl)butan-1-one has a molecular weight of 205.35 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 1-(1,2,5-dithiazepan-5-yl)butan-1-one is sourced from PubChem (CID 131201188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).