(1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol

C12H14O3S — CID 132513322

IUPAC(1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESC[C@@H]1O[C@H](Sc2ccccc2)[C@@H](O)[C@@H]2O[C@@H]21
InChIInChI=1S/C12H14O3S/c1-7-10-11(15-10)9(13)12(14-7)16-8-5-3-2-4-6-8/h2-7,9-13H,1H3/t7-,9-,10+,11-,12+/m0/s1
InChIKeySMDJQKGRKFQBAD-WZQZWDJBSA-N
MW238.31 g/mol
LogP1.65
Rot. Bonds2

About (1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol

(1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol (PubChem CID 132513322) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is (1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol.

Molecular Properties

Compound Name(1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
PubChem CID132513322
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name(1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESC[C@@H]1O[C@H](Sc2ccccc2)[C@@H](O)[C@@H]2O[C@@H]21
InChIInChI=1S/C12H14O3S/c1-7-10-11(15-10)9(13)12(14-7)16-8-5-3-2-4-6-8/h2-7,9-13H,1H3/t7-,9-,10+,11-,12+/m0/s1
InChIKeySMDJQKGRKFQBAD-WZQZWDJBSA-N
XLogP1.65
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol with MolForge

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Related Compounds

(1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 25270676
2,4,5-trimethyl-6-phenylsulfanyloxan-3-ol
CID 58708353
(2R,3S,4R,6R)-6-methyl-2-phenylsulfanyloxane-3,4-diol
CID 97302359
(2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol
CID 101130775
(2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol
CID 70962762
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(2S,3R,6S)-2-methyl-6-phenylsulfanyloxan-3-ol
CID 143275725
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 70671187
(6R,8R,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 130187925

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The IUPAC name of (1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol (CID 132513322) is (1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol.
What is the SMILES notation for (1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The canonical SMILES for (1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol is C[C@@H]1O[C@H](Sc2ccccc2)[C@@H](O)[C@@H]2O[C@@H]21.
What is the InChIKey of (1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The InChIKey is SMDJQKGRKFQBAD-WZQZWDJBSA-N. The full InChI is InChI=1S/C12H14O3S/c1-7-10-11(15-10)9(13)12(14-7)16-8-5-3-2-4-6-8/h2-7,9-13H,1H3/t7-,9-,10+,11-,12+/m0/s1.
What are the key properties of (1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
(1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol has a molecular weight of 238.31 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol is sourced from PubChem (CID 132513322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).