methyl 2-[[(2R)-7-hydroxy-6-methyl-1,2-dihydronaphthalen-2-yl]sulfanyl]acetate

C14H16O3S — CID 163642851

IUPACmethyl 2-[[(2R)-7-hydroxy-6-methyl-1,2-dihydronaphthalen-2-yl]sulfanyl]acetate
SMILESCOC(=O)CS[C@H]1C=Cc2cc(C)c(O)cc2C1
InChIInChI=1S/C14H16O3S/c1-9-5-10-3-4-12(18-8-14(16)17-2)6-11(10)7-13(9)15/h3-5,7,12,15H,6,8H2,1-2H3/t12-/m0/s1
InChIKeyIFTBOAGMVZWWOJ-LBPRGKRZSA-N
MW264.35 g/mol
LogP2.54
Rot. Bonds3

About methyl 2-[[(2R)-7-hydroxy-6-methyl-1,2-dihydronaphthalen-2-yl]sulfanyl]acetate

methyl 2-[[(2R)-7-hydroxy-6-methyl-1,2-dihydronaphthalen-2-yl]sulfanyl]acetate (PubChem CID 163642851) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is methyl 2-[[(2R)-7-hydroxy-6-methyl-1,2-dihydronaphthalen-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-7-hydroxy-6-methyl-1,2-dihydronaphthalen-2-yl]sulfanyl]acetate
PubChem CID163642851
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Namemethyl 2-[[(2R)-7-hydroxy-6-methyl-1,2-dihydronaphthalen-2-yl]sulfanyl]acetate
SMILESCOC(=O)CS[C@H]1C=Cc2cc(C)c(O)cc2C1
InChIInChI=1S/C14H16O3S/c1-9-5-10-3-4-12(18-8-14(16)17-2)6-11(10)7-13(9)15/h3-5,7,12,15H,6,8H2,1-2H3/t12-/m0/s1
InChIKeyIFTBOAGMVZWWOJ-LBPRGKRZSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-7-hydroxy-6-methyl-1,2-dihydronaphthalen-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[(2R)-7-hydroxy-6-methyl-1,2-dihydronaphthalen-2-yl]sulfanyl]acetate (CID 163642851) is methyl 2-[[(2R)-7-hydroxy-6-methyl-1,2-dihydronaphthalen-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[(2R)-7-hydroxy-6-methyl-1,2-dihydronaphthalen-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[(2R)-7-hydroxy-6-methyl-1,2-dihydronaphthalen-2-yl]sulfanyl]acetate is COC(=O)CS[C@H]1C=Cc2cc(C)c(O)cc2C1.
What is the InChIKey of methyl 2-[[(2R)-7-hydroxy-6-methyl-1,2-dihydronaphthalen-2-yl]sulfanyl]acetate?
The InChIKey is IFTBOAGMVZWWOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16O3S/c1-9-5-10-3-4-12(18-8-14(16)17-2)6-11(10)7-13(9)15/h3-5,7,12,15H,6,8H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl 2-[[(2R)-7-hydroxy-6-methyl-1,2-dihydronaphthalen-2-yl]sulfanyl]acetate?
methyl 2-[[(2R)-7-hydroxy-6-methyl-1,2-dihydronaphthalen-2-yl]sulfanyl]acetate has a molecular weight of 264.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-7-hydroxy-6-methyl-1,2-dihydronaphthalen-2-yl]sulfanyl]acetate is sourced from PubChem (CID 163642851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).