ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate

C9H16O2S2 — CID 6917456

IUPACethyl 2-(2-methyl-1,3-dithian-2-yl)acetate
SMILESCCOC(=O)CC1(C)SCCCS1
InChIInChI=1S/C9H16O2S2/c1-3-11-8(10)7-9(2)12-5-4-6-13-9/h3-7H2,1-2H3
InChIKeySKSFGMJKBPCLDR-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.53
Rot. Bonds3

About ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate

ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate (PubChem CID 6917456) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-1,3-dithian-2-yl)acetate
PubChem CID6917456
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Nameethyl 2-(2-methyl-1,3-dithian-2-yl)acetate
SMILESCCOC(=O)CC1(C)SCCCS1
InChIInChI=1S/C9H16O2S2/c1-3-11-8(10)7-9(2)12-5-4-6-13-9/h3-7H2,1-2H3
InChIKeySKSFGMJKBPCLDR-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate?
The IUPAC name of ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate (CID 6917456) is ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate?
The canonical SMILES for ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate is CCOC(=O)CC1(C)SCCCS1.
What is the InChIKey of ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate?
The InChIKey is SKSFGMJKBPCLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-3-11-8(10)7-9(2)12-5-4-6-13-9/h3-7H2,1-2H3.
What are the key properties of ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate?
ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate has a molecular weight of 220.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate is sourced from PubChem (CID 6917456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).