[(2R,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-thiochromen-2-yl]methanol

C12H16O3S2 — CID 160519485

IUPAC[(2R,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-thiochromen-2-yl]methanol
SMILESC[C@H]1C(S(C)(=O)=O)c2ccccc2S[C@H]1CO
InChIInChI=1S/C12H16O3S2/c1-8-11(7-13)16-10-6-4-3-5-9(10)12(8)17(2,14)15/h3-6,8,11-13H,7H2,1-2H3/t8-,11+,12?/m1/s1
InChIKeyAWBXMLPIPLTQPN-LVGBIGNYSA-N
MW272.39 g/mol
LogP1.88
Rot. Bonds2

About [(2R,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-thiochromen-2-yl]methanol

[(2R,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-thiochromen-2-yl]methanol (PubChem CID 160519485) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is [(2R,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-thiochromen-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-thiochromen-2-yl]methanol
PubChem CID160519485
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC Name[(2R,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-thiochromen-2-yl]methanol
SMILESC[C@H]1C(S(C)(=O)=O)c2ccccc2S[C@H]1CO
InChIInChI=1S/C12H16O3S2/c1-8-11(7-13)16-10-6-4-3-5-9(10)12(8)17(2,14)15/h3-6,8,11-13H,7H2,1-2H3/t8-,11+,12?/m1/s1
InChIKeyAWBXMLPIPLTQPN-LVGBIGNYSA-N
XLogP1.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 119056929
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CID 47003491
(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol
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(1R)-2-(benzenesulfonyl)-1-cyclohexylethanol
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(1s,2s,3s,5s)-3-Benzenesulfonyl-5-isopropenyl-2-methylcyclohexanol
CID 164890335
Thiochromanol
CID 23450714
2-(Benzenesulfonyl)-2-phenylethanol
CID 90078990
4-(1-Methyl-4-(phenylsulfonyl)-2-cyclohexen-1-yl)-1-butanol
CID 390940
(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate
CID 19982159
(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methanol
CID 19982160
[2-[2-(Trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol
CID 57917545
3-(4-Fluoro-2-methanesulfonyl-phenyl)-propan-1-ol
CID 58126879

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-thiochromen-2-yl]methanol?
The IUPAC name of [(2R,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-thiochromen-2-yl]methanol (CID 160519485) is [(2R,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-thiochromen-2-yl]methanol.
What is the SMILES notation for [(2R,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-thiochromen-2-yl]methanol?
The canonical SMILES for [(2R,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-thiochromen-2-yl]methanol is C[C@H]1C(S(C)(=O)=O)c2ccccc2S[C@H]1CO.
What is the InChIKey of [(2R,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-thiochromen-2-yl]methanol?
The InChIKey is AWBXMLPIPLTQPN-LVGBIGNYSA-N. The full InChI is InChI=1S/C12H16O3S2/c1-8-11(7-13)16-10-6-4-3-5-9(10)12(8)17(2,14)15/h3-6,8,11-13H,7H2,1-2H3/t8-,11+,12?/m1/s1.
What are the key properties of [(2R,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-thiochromen-2-yl]methanol?
[(2R,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-thiochromen-2-yl]methanol has a molecular weight of 272.39 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-thiochromen-2-yl]methanol is sourced from PubChem (CID 160519485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).