5-(dithiolan-3-yl)-N-prop-2-ynylpentanamide

C11H17NOS2 — CID 54585260

IUPAC5-(dithiolan-3-yl)-N-prop-2-ynylpentanamide
SMILESC#CCNC(=O)CCCCC1CCSS1
InChIInChI=1S/C11H17NOS2/c1-2-8-12-11(13)6-4-3-5-10-7-9-14-15-10/h1,10H,3-9H2,(H,12,13)
InChIKeyHKYAKZYFCJRLQS-UHFFFAOYSA-N
MW243.40 g/mol
LogP2.45
Rot. Bonds6

About 5-(dithiolan-3-yl)-N-prop-2-ynylpentanamide

5-(dithiolan-3-yl)-N-prop-2-ynylpentanamide (PubChem CID 54585260) has the molecular formula C11H17NOS2 and a molecular weight of 243.40 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-prop-2-ynylpentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-prop-2-ynylpentanamide
PubChem CID54585260
Molecular FormulaC11H17NOS2
Molecular Weight243.40 g/mol
Exact Mass243.08
IUPAC Name5-(dithiolan-3-yl)-N-prop-2-ynylpentanamide
SMILESC#CCNC(=O)CCCCC1CCSS1
InChIInChI=1S/C11H17NOS2/c1-2-8-12-11(13)6-4-3-5-10-7-9-14-15-10/h1,10H,3-9H2,(H,12,13)
InChIKeyHKYAKZYFCJRLQS-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-prop-2-ynylpentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-prop-2-ynylpentanamide (CID 54585260) is 5-(dithiolan-3-yl)-N-prop-2-ynylpentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-prop-2-ynylpentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-prop-2-ynylpentanamide is C#CCNC(=O)CCCCC1CCSS1.
What is the InChIKey of 5-(dithiolan-3-yl)-N-prop-2-ynylpentanamide?
The InChIKey is HKYAKZYFCJRLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS2/c1-2-8-12-11(13)6-4-3-5-10-7-9-14-15-10/h1,10H,3-9H2,(H,12,13).
What are the key properties of 5-(dithiolan-3-yl)-N-prop-2-ynylpentanamide?
5-(dithiolan-3-yl)-N-prop-2-ynylpentanamide has a molecular weight of 243.40 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-prop-2-ynylpentanamide is sourced from PubChem (CID 54585260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).