S-[[3-[(dimethylamino)methyl]-2-oxocyclododecyl]methyl] ethanethioate

C18H33NO2S — CID 89258115

IUPACS-[[3-[(dimethylamino)methyl]-2-oxocyclododecyl]methyl] ethanethioate
SMILESCC(=O)SCC1CCCCCCCCCC(CN(C)C)C1=O
InChIInChI=1S/C18H33NO2S/c1-15(20)22-14-17-12-10-8-6-4-5-7-9-11-16(18(17)21)13-19(2)3/h16-17H,4-14H2,1-3H3
InChIKeyNKAKNYQSJMMRBS-UHFFFAOYSA-N
MW327.53 g/mol
LogP4.15
Rot. Bonds4

About S-[[3-[(dimethylamino)methyl]-2-oxocyclododecyl]methyl] ethanethioate

S-[[3-[(dimethylamino)methyl]-2-oxocyclododecyl]methyl] ethanethioate (PubChem CID 89258115) has the molecular formula C18H33NO2S and a molecular weight of 327.53 g/mol. Its IUPAC name is S-[[3-[(dimethylamino)methyl]-2-oxocyclododecyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[3-[(dimethylamino)methyl]-2-oxocyclododecyl]methyl] ethanethioate
PubChem CID89258115
Molecular FormulaC18H33NO2S
Molecular Weight327.53 g/mol
Exact Mass327.22
IUPAC NameS-[[3-[(dimethylamino)methyl]-2-oxocyclododecyl]methyl] ethanethioate
SMILESCC(=O)SCC1CCCCCCCCCC(CN(C)C)C1=O
InChIInChI=1S/C18H33NO2S/c1-15(20)22-14-17-12-10-8-6-4-5-7-9-11-16(18(17)21)13-19(2)3/h16-17H,4-14H2,1-3H3
InChIKeyNKAKNYQSJMMRBS-UHFFFAOYSA-N
XLogP4.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[[3-[(dimethylamino)methyl]-2-oxocyclododecyl]methyl] ethanethioate?
The IUPAC name of S-[[3-[(dimethylamino)methyl]-2-oxocyclododecyl]methyl] ethanethioate (CID 89258115) is S-[[3-[(dimethylamino)methyl]-2-oxocyclododecyl]methyl] ethanethioate.
What is the SMILES notation for S-[[3-[(dimethylamino)methyl]-2-oxocyclododecyl]methyl] ethanethioate?
The canonical SMILES for S-[[3-[(dimethylamino)methyl]-2-oxocyclododecyl]methyl] ethanethioate is CC(=O)SCC1CCCCCCCCCC(CN(C)C)C1=O.
What is the InChIKey of S-[[3-[(dimethylamino)methyl]-2-oxocyclododecyl]methyl] ethanethioate?
The InChIKey is NKAKNYQSJMMRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2S/c1-15(20)22-14-17-12-10-8-6-4-5-7-9-11-16(18(17)21)13-19(2)3/h16-17H,4-14H2,1-3H3.
What are the key properties of S-[[3-[(dimethylamino)methyl]-2-oxocyclododecyl]methyl] ethanethioate?
S-[[3-[(dimethylamino)methyl]-2-oxocyclododecyl]methyl] ethanethioate has a molecular weight of 327.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-[(dimethylamino)methyl]-2-oxocyclododecyl]methyl] ethanethioate is sourced from PubChem (CID 89258115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).