(1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol

C12H14O3S — CID 58325699

IUPAC(1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol
SMILESC[C@H]1C=Cc2c(cccc2S(C)(=O)=O)[C@H]1O
InChIInChI=1S/C12H14O3S/c1-8-6-7-9-10(12(8)13)4-3-5-11(9)16(2,14)15/h3-8,12-13H,1-2H3/t8-,12-/m0/s1
InChIKeyOTNLXJSKMVUMML-UFBFGSQYSA-N
MW238.31 g/mol
LogP1.79
Rot. Bonds1

About (1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol

(1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol (PubChem CID 58325699) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is (1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol
PubChem CID58325699
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name(1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol
SMILESC[C@H]1C=Cc2c(cccc2S(C)(=O)=O)[C@H]1O
InChIInChI=1S/C12H14O3S/c1-8-6-7-9-10(12(8)13)4-3-5-11(9)16(2,14)15/h3-8,12-13H,1-2H3/t8-,12-/m0/s1
InChIKeyOTNLXJSKMVUMML-UFBFGSQYSA-N
XLogP1.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol?
The IUPAC name of (1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol (CID 58325699) is (1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol.
What is the SMILES notation for (1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol?
The canonical SMILES for (1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol is C[C@H]1C=Cc2c(cccc2S(C)(=O)=O)[C@H]1O.
What is the InChIKey of (1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol?
The InChIKey is OTNLXJSKMVUMML-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-8-6-7-9-10(12(8)13)4-3-5-11(9)16(2,14)15/h3-8,12-13H,1-2H3/t8-,12-/m0/s1.
What are the key properties of (1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol?
(1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol has a molecular weight of 238.31 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol is sourced from PubChem (CID 58325699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).