2-(1-adamantyl)-N-(1,1-dioxothiolan-3-yl)acetamide

C16H25NO3S — CID 46585499

IUPAC2-(1-adamantyl)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H25NO3S/c18-15(17-14-1-2-21(19,20)10-14)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-14H,1-10H2,(H,17,18)
InChIKeyPQGJUOMCNKBQHR-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.90
Rot. Bonds3

About 2-(1-adamantyl)-N-(1,1-dioxothiolan-3-yl)acetamide

2-(1-adamantyl)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 46585499) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID46585499
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-(1-adamantyl)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H25NO3S/c18-15(17-14-1-2-21(19,20)10-14)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-14H,1-10H2,(H,17,18)
InChIKeyPQGJUOMCNKBQHR-UHFFFAOYSA-N
XLogP1.90
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(1-adamantyl)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 46585499) is 2-(1-adamantyl)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1-adamantyl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is PQGJUOMCNKBQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c18-15(17-14-1-2-21(19,20)10-14)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-14H,1-10H2,(H,17,18).
What are the key properties of 2-(1-adamantyl)-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(1-adamantyl)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 311.45 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 46585499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).