[(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate

C13H16O2S — CID 168894723

IUPAC[(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
SMILESCS[C@H]1c2ccccc2CC[C@@H]1OC(C)=O
InChIInChI=1S/C13H16O2S/c1-9(14)15-12-8-7-10-5-3-4-6-11(10)13(12)16-2/h3-6,12-13H,7-8H2,1-2H3/t12-,13-/m0/s1
InChIKeyYGTVOSFWYFYNDY-STQMWFEESA-N
MW236.34 g/mol
LogP2.97
Rot. Bonds2

About [(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate

[(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate (PubChem CID 168894723) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is [(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
PubChem CID168894723
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name[(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
SMILESCS[C@H]1c2ccccc2CC[C@@H]1OC(C)=O
InChIInChI=1S/C13H16O2S/c1-9(14)15-12-8-7-10-5-3-4-6-11(10)13(12)16-2/h3-6,12-13H,7-8H2,1-2H3/t12-,13-/m0/s1
InChIKeyYGTVOSFWYFYNDY-STQMWFEESA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate?
The IUPAC name of [(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate (CID 168894723) is [(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate is CS[C@H]1c2ccccc2CC[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate?
The InChIKey is YGTVOSFWYFYNDY-STQMWFEESA-N. The full InChI is InChI=1S/C13H16O2S/c1-9(14)15-12-8-7-10-5-3-4-6-11(10)13(12)16-2/h3-6,12-13H,7-8H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of [(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate?
[(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate has a molecular weight of 236.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 168894723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).