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

C13H16O3S — CID 25270676

IUPAC(1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESCc1ccc(S[C@H]2O[C@@H](C)[C@H]3O[C@H]3[C@@H]2O)cc1
InChIInChI=1S/C13H16O3S/c1-7-3-5-9(6-4-7)17-13-10(14)12-11(16-12)8(2)15-13/h3-6,8,10-14H,1-2H3/t8-,10-,11+,12-,13+/m0/s1
InChIKeySEUFQTXIEVKCSH-AHRFKUBPSA-N
MW252.33 g/mol
LogP1.96
Rot. Bonds2

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

(1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol (PubChem CID 25270676) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is (1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol.

Molecular Properties

Compound Name(1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
PubChem CID25270676
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name(1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESCc1ccc(S[C@H]2O[C@@H](C)[C@H]3O[C@H]3[C@@H]2O)cc1
InChIInChI=1S/C13H16O3S/c1-7-3-5-9(6-4-7)17-13-10(14)12-11(16-12)8(2)15-13/h3-6,8,10-14H,1-2H3/t8-,10-,11+,12-,13+/m0/s1
InChIKeySEUFQTXIEVKCSH-AHRFKUBPSA-N
XLogP1.96
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The IUPAC name of (1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol (CID 25270676) is (1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol.
What is the SMILES notation for (1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The canonical SMILES for (1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol is Cc1ccc(S[C@H]2O[C@@H](C)[C@H]3O[C@H]3[C@@H]2O)cc1.
What is the InChIKey of (1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The InChIKey is SEUFQTXIEVKCSH-AHRFKUBPSA-N. The full InChI is InChI=1S/C13H16O3S/c1-7-3-5-9(6-4-7)17-13-10(14)12-11(16-12)8(2)15-13/h3-6,8,10-14H,1-2H3/t8-,10-,11+,12-,13+/m0/s1.
What are the key properties of (1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
(1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol has a molecular weight of 252.33 g/mol, XLogP of 1.96, 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-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol is sourced from PubChem (CID 25270676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).