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

C7H12O2S2 — CID 10535770

IUPACmethyl 2-(1,3-dithian-2-yl)acetate
SMILESCOC(=O)CC1SCCCS1
InChIInChI=1S/C7H12O2S2/c1-9-6(8)5-7-10-3-2-4-11-7/h7H,2-5H2,1H3
InChIKeyYBOPCUINJDFIOQ-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.75
Rot. Bonds2

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

methyl 2-(1,3-dithian-2-yl)acetate (PubChem CID 10535770) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is methyl 2-(1,3-dithian-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dithian-2-yl)acetate
PubChem CID10535770
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Namemethyl 2-(1,3-dithian-2-yl)acetate
SMILESCOC(=O)CC1SCCCS1
InChIInChI=1S/C7H12O2S2/c1-9-6(8)5-7-10-3-2-4-11-7/h7H,2-5H2,1H3
InChIKeyYBOPCUINJDFIOQ-UHFFFAOYSA-N
XLogP1.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dithian-2-yl)acetate?
The IUPAC name of methyl 2-(1,3-dithian-2-yl)acetate (CID 10535770) is methyl 2-(1,3-dithian-2-yl)acetate.
What is the SMILES notation for methyl 2-(1,3-dithian-2-yl)acetate?
The canonical SMILES for methyl 2-(1,3-dithian-2-yl)acetate is COC(=O)CC1SCCCS1.
What is the InChIKey of methyl 2-(1,3-dithian-2-yl)acetate?
The InChIKey is YBOPCUINJDFIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-9-6(8)5-7-10-3-2-4-11-7/h7H,2-5H2,1H3.
What are the key properties of methyl 2-(1,3-dithian-2-yl)acetate?
methyl 2-(1,3-dithian-2-yl)acetate has a molecular weight of 192.30 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dithian-2-yl)acetate is sourced from PubChem (CID 10535770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).