methyl 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dithiolan-2-yl)cyclobutyl]acetate

C13H22O2S2 — CID 15727566

IUPACmethyl 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dithiolan-2-yl)cyclobutyl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](C2(C)SCCS2)C1(C)C
InChIInChI=1S/C13H22O2S2/c1-12(2)9(8-11(14)15-4)7-10(12)13(3)16-5-6-17-13/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1
InChIKeyNXBBUXIMRYHWRZ-NXEZZACHSA-N
MW274.45 g/mol
LogP3.41
Rot. Bonds3

About methyl 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dithiolan-2-yl)cyclobutyl]acetate

methyl 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dithiolan-2-yl)cyclobutyl]acetate (PubChem CID 15727566) has the molecular formula C13H22O2S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dithiolan-2-yl)cyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dithiolan-2-yl)cyclobutyl]acetate
PubChem CID15727566
Molecular FormulaC13H22O2S2
Molecular Weight274.45 g/mol
Exact Mass274.11
IUPAC Namemethyl 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dithiolan-2-yl)cyclobutyl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](C2(C)SCCS2)C1(C)C
InChIInChI=1S/C13H22O2S2/c1-12(2)9(8-11(14)15-4)7-10(12)13(3)16-5-6-17-13/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1
InChIKeyNXBBUXIMRYHWRZ-NXEZZACHSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dithiolan-2-yl)cyclobutyl]acetate?
The IUPAC name of methyl 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dithiolan-2-yl)cyclobutyl]acetate (CID 15727566) is methyl 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dithiolan-2-yl)cyclobutyl]acetate.
What is the SMILES notation for methyl 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dithiolan-2-yl)cyclobutyl]acetate?
The canonical SMILES for methyl 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dithiolan-2-yl)cyclobutyl]acetate is COC(=O)C[C@H]1C[C@@H](C2(C)SCCS2)C1(C)C.
What is the InChIKey of methyl 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dithiolan-2-yl)cyclobutyl]acetate?
The InChIKey is NXBBUXIMRYHWRZ-NXEZZACHSA-N. The full InChI is InChI=1S/C13H22O2S2/c1-12(2)9(8-11(14)15-4)7-10(12)13(3)16-5-6-17-13/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of methyl 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dithiolan-2-yl)cyclobutyl]acetate?
methyl 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dithiolan-2-yl)cyclobutyl]acetate has a molecular weight of 274.45 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dithiolan-2-yl)cyclobutyl]acetate is sourced from PubChem (CID 15727566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).