pentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate

C11H21NO4S — CID 80518817

IUPACpentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
SMILESCCCCCOC(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C11H21NO4S/c1-2-3-4-6-16-11(13)8-10-9-17(14,15)7-5-12-10/h10,12H,2-9H2,1H3
InChIKeyBTCIEDAHZMVUCN-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.50
Rot. Bonds6

About pentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate

pentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate (PubChem CID 80518817) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is pentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate.

Molecular Properties

Compound Namepentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
PubChem CID80518817
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namepentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
SMILESCCCCCOC(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C11H21NO4S/c1-2-3-4-6-16-11(13)8-10-9-17(14,15)7-5-12-10/h10,12H,2-9H2,1H3
InChIKeyBTCIEDAHZMVUCN-UHFFFAOYSA-N
XLogP0.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
CID 80518970
(4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
CID 80515049
hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
CID 61304492
2-butoxyethyl 2-thiomorpholin-3-ylacetate
CID 66445089
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
heptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate
CID 54081855
triacontyl 2-sulfanylacetate
CID 54050148
N-(2-cyclopentyloxyethyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520771
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone
CID 116595568

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate?
The IUPAC name of pentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate (CID 80518817) is pentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate.
What is the SMILES notation for pentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate?
The canonical SMILES for pentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate is CCCCCOC(=O)CC1CS(=O)(=O)CCN1.
What is the InChIKey of pentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate?
The InChIKey is BTCIEDAHZMVUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-2-3-4-6-16-11(13)8-10-9-17(14,15)7-5-12-10/h10,12H,2-9H2,1H3.
What are the key properties of pentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate?
pentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate has a molecular weight of 263.36 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate is sourced from PubChem (CID 80518817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).