(1-methylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate

C14H25NO5S — CID 58283405

IUPAC(1-methylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate
SMILESCC1(OC(=O)COCCN2CCS(=O)(=O)CC2)CCCC1
InChIInChI=1S/C14H25NO5S/c1-14(4-2-3-5-14)20-13(16)12-19-9-6-15-7-10-21(17,18)11-8-15/h2-12H2,1H3
InChIKeyBUJXNJNTWIZHDM-UHFFFAOYSA-N
MW319.42 g/mol
LogP0.61
Rot. Bonds6

About (1-methylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate

(1-methylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate (PubChem CID 58283405) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate
PubChem CID58283405
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Name(1-methylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate
SMILESCC1(OC(=O)COCCN2CCS(=O)(=O)CC2)CCCC1
InChIInChI=1S/C14H25NO5S/c1-14(4-2-3-5-14)20-13(16)12-19-9-6-15-7-10-21(17,18)11-8-15/h2-12H2,1H3
InChIKeyBUJXNJNTWIZHDM-UHFFFAOYSA-N
XLogP0.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
The IUPAC name of (1-methylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate (CID 58283405) is (1-methylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate.
What is the SMILES notation for (1-methylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
The canonical SMILES for (1-methylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate is CC1(OC(=O)COCCN2CCS(=O)(=O)CC2)CCCC1.
What is the InChIKey of (1-methylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
The InChIKey is BUJXNJNTWIZHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-14(4-2-3-5-14)20-13(16)12-19-9-6-15-7-10-21(17,18)11-8-15/h2-12H2,1H3.
What are the key properties of (1-methylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
(1-methylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate has a molecular weight of 319.42 g/mol, XLogP of 0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate is sourced from PubChem (CID 58283405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).