(4-methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone

C9H15NOS2 — CID 45111439

IUPAC(4-methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone
SMILESCC1(C(=O)N2CCCC2)CSSC1
InChIInChI=1S/C9H15NOS2/c1-9(6-12-13-7-9)8(11)10-4-2-3-5-10/h2-7H2,1H3
InChIKeyNYEYIGKBAXQMKE-UHFFFAOYSA-N
MW217.36 g/mol
LogP2.01
Rot. Bonds1

About (4-methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone

(4-methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone (PubChem CID 45111439) has the molecular formula C9H15NOS2 and a molecular weight of 217.36 g/mol. Its IUPAC name is (4-methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(4-methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone
PubChem CID45111439
Molecular FormulaC9H15NOS2
Molecular Weight217.36 g/mol
Exact Mass217.06
IUPAC Name(4-methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone
SMILESCC1(C(=O)N2CCCC2)CSSC1
InChIInChI=1S/C9H15NOS2/c1-9(6-12-13-7-9)8(11)10-4-2-3-5-10/h2-7H2,1H3
InChIKeyNYEYIGKBAXQMKE-UHFFFAOYSA-N
XLogP2.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of (4-methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (4-methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone (CID 45111439) is (4-methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (4-methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (4-methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone is CC1(C(=O)N2CCCC2)CSSC1.
What is the InChIKey of (4-methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is NYEYIGKBAXQMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS2/c1-9(6-12-13-7-9)8(11)10-4-2-3-5-10/h2-7H2,1H3.
What are the key properties of (4-methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone?
(4-methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 217.36 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 45111439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).