1,3-dithian-2-yl(pyrrolidin-1-yl)methanone

C9H15NOS2 — CID 134886125

IUPAC1,3-dithian-2-yl(pyrrolidin-1-yl)methanone
SMILESO=C(C1SCCCS1)N1CCCC1
InChIInChI=1S/C9H15NOS2/c11-8(10-4-1-2-5-10)9-12-6-3-7-13-9/h9H,1-7H2
InChIKeyJMQSOMNHHGAAHC-UHFFFAOYSA-N
MW217.36 g/mol
LogP1.80
Rot. Bonds1

About 1,3-dithian-2-yl(pyrrolidin-1-yl)methanone

1,3-dithian-2-yl(pyrrolidin-1-yl)methanone (PubChem CID 134886125) has the molecular formula C9H15NOS2 and a molecular weight of 217.36 g/mol. Its IUPAC name is 1,3-dithian-2-yl(pyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name1,3-dithian-2-yl(pyrrolidin-1-yl)methanone
PubChem CID134886125
Molecular FormulaC9H15NOS2
Molecular Weight217.36 g/mol
Exact Mass217.06
IUPAC Name1,3-dithian-2-yl(pyrrolidin-1-yl)methanone
SMILESO=C(C1SCCCS1)N1CCCC1
InChIInChI=1S/C9H15NOS2/c11-8(10-4-1-2-5-10)9-12-6-3-7-13-9/h9H,1-7H2
InChIKeyJMQSOMNHHGAAHC-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dithian-2-yl(pyrrolidin-1-yl)methanone?
The IUPAC name of 1,3-dithian-2-yl(pyrrolidin-1-yl)methanone (CID 134886125) is 1,3-dithian-2-yl(pyrrolidin-1-yl)methanone.
What is the SMILES notation for 1,3-dithian-2-yl(pyrrolidin-1-yl)methanone?
The canonical SMILES for 1,3-dithian-2-yl(pyrrolidin-1-yl)methanone is O=C(C1SCCCS1)N1CCCC1.
What is the InChIKey of 1,3-dithian-2-yl(pyrrolidin-1-yl)methanone?
The InChIKey is JMQSOMNHHGAAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS2/c11-8(10-4-1-2-5-10)9-12-6-3-7-13-9/h9H,1-7H2.
What are the key properties of 1,3-dithian-2-yl(pyrrolidin-1-yl)methanone?
1,3-dithian-2-yl(pyrrolidin-1-yl)methanone has a molecular weight of 217.36 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithian-2-yl(pyrrolidin-1-yl)methanone is sourced from PubChem (CID 134886125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).