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

C16H29NO5S — CID 58283422

IUPAC(1-propan-2-ylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate
SMILESCC(C)C1(OC(=O)COCCN2CCS(=O)(=O)CC2)CCCC1
InChIInChI=1S/C16H29NO5S/c1-14(2)16(5-3-4-6-16)22-15(18)13-21-10-7-17-8-11-23(19,20)12-9-17/h14H,3-13H2,1-2H3
InChIKeyBOKFVTXNXUDCQD-UHFFFAOYSA-N
MW347.48 g/mol
LogP1.25
Rot. Bonds7

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

(1-propan-2-ylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate (PubChem CID 58283422) has the molecular formula C16H29NO5S and a molecular weight of 347.48 g/mol. Its IUPAC name is (1-propan-2-ylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate.

Molecular Properties

Compound Name(1-propan-2-ylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate
PubChem CID58283422
Molecular FormulaC16H29NO5S
Molecular Weight347.48 g/mol
Exact Mass347.18
IUPAC Name(1-propan-2-ylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate
SMILESCC(C)C1(OC(=O)COCCN2CCS(=O)(=O)CC2)CCCC1
InChIInChI=1S/C16H29NO5S/c1-14(2)16(5-3-4-6-16)22-15(18)13-21-10-7-17-8-11-23(19,20)12-9-17/h14H,3-13H2,1-2H3
InChIKeyBOKFVTXNXUDCQD-UHFFFAOYSA-N
XLogP1.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.25
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-propan-2-ylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
The IUPAC name of (1-propan-2-ylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate (CID 58283422) is (1-propan-2-ylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate.
What is the SMILES notation for (1-propan-2-ylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
The canonical SMILES for (1-propan-2-ylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate is CC(C)C1(OC(=O)COCCN2CCS(=O)(=O)CC2)CCCC1.
What is the InChIKey of (1-propan-2-ylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
The InChIKey is BOKFVTXNXUDCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5S/c1-14(2)16(5-3-4-6-16)22-15(18)13-21-10-7-17-8-11-23(19,20)12-9-17/h14H,3-13H2,1-2H3.
What are the key properties of (1-propan-2-ylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
(1-propan-2-ylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate has a molecular weight of 347.48 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylcyclopentyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate is sourced from PubChem (CID 58283422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).