(2,9-dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate

C12H18O6S2 — CID 15186315

IUPAC(2,9-dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate
SMILESCC(=O)OCC1CSCC(=O)OCCCOC(=O)CS1
InChIInChI=1S/C12H18O6S2/c1-9(13)18-5-10-6-19-7-11(14)16-3-2-4-17-12(15)8-20-10/h10H,2-8H2,1H3
InChIKeyCNVBIMLVZVZINY-UHFFFAOYSA-N
MW322.40 g/mol
LogP0.87
Rot. Bonds2

About (2,9-dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate

(2,9-dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate (PubChem CID 15186315) has the molecular formula C12H18O6S2 and a molecular weight of 322.40 g/mol. Its IUPAC name is (2,9-dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate.

Molecular Properties

Compound Name(2,9-dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate
PubChem CID15186315
Molecular FormulaC12H18O6S2
Molecular Weight322.40 g/mol
Exact Mass322.05
IUPAC Name(2,9-dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate
SMILESCC(=O)OCC1CSCC(=O)OCCCOC(=O)CS1
InChIInChI=1S/C12H18O6S2/c1-9(13)18-5-10-6-19-7-11(14)16-3-2-4-17-12(15)8-20-10/h10H,2-8H2,1H3
InChIKeyCNVBIMLVZVZINY-UHFFFAOYSA-N
XLogP0.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Diethyl thiodipropionate
CID 69603
2,2'-Thiodiethanol diacetate
CID 20270
Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460
Dibutyl 2,2'-thiobisacetate
CID 77768
2,3-Bis(acetylsulfanyl)propyl acetate
CID 42924
2,3-Dimercaptopropan-1-ol tributyrate
CID 194061
Diethyl 2,2'-thiodiacetate
CID 70216
Propanoic acid, 3-(butylthio)-, ethyl ester
CID 109982
Ethyl bis(ethylthio)acetate
CID 88550
Dibutyl methylenedithiodi(acetate)
CID 84361
Dithiothreitol tetraacetate
CID 162250
(2-Ethoxy-2-oxoethyl)(dipropyl)sulfanium bromide
CID 116213

Frequently Asked Questions

What is the IUPAC name of (2,9-dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate?
The IUPAC name of (2,9-dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate (CID 15186315) is (2,9-dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate.
What is the SMILES notation for (2,9-dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate?
The canonical SMILES for (2,9-dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate is CC(=O)OCC1CSCC(=O)OCCCOC(=O)CS1.
What is the InChIKey of (2,9-dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate?
The InChIKey is CNVBIMLVZVZINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S2/c1-9(13)18-5-10-6-19-7-11(14)16-3-2-4-17-12(15)8-20-10/h10H,2-8H2,1H3.
What are the key properties of (2,9-dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate?
(2,9-dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate has a molecular weight of 322.40 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,9-dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate is sourced from PubChem (CID 15186315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).