(1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol

C13H16O3S — CID 155562617

IUPAC(1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
SMILESCc1ccc(S[C@H]2CC(O)[C@@H]3OC[C@H]2O3)cc1
InChIInChI=1S/C13H16O3S/c1-8-2-4-9(5-3-8)17-12-6-10(14)13-15-7-11(12)16-13/h2-5,10-14H,6-7H2,1H3/t10?,11-,12+,13-/m1/s1
InChIKeyAMXBRDZMYDWKLB-PSEXLTFBSA-N
MW252.33 g/mol
LogP1.96
Rot. Bonds2

About (1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol

(1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol (PubChem CID 155562617) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is (1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol.

Molecular Properties

Compound Name(1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
PubChem CID155562617
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name(1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
SMILESCc1ccc(S[C@H]2CC(O)[C@@H]3OC[C@H]2O3)cc1
InChIInChI=1S/C13H16O3S/c1-8-2-4-9(5-3-8)17-12-6-10(14)13-15-7-11(12)16-13/h2-5,10-14H,6-7H2,1H3/t10?,11-,12+,13-/m1/s1
InChIKeyAMXBRDZMYDWKLB-PSEXLTFBSA-N
XLogP1.96
TPSA38.69 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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol?
The IUPAC name of (1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol (CID 155562617) is (1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol.
What is the SMILES notation for (1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol?
The canonical SMILES for (1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol is Cc1ccc(S[C@H]2CC(O)[C@@H]3OC[C@H]2O3)cc1.
What is the InChIKey of (1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol?
The InChIKey is AMXBRDZMYDWKLB-PSEXLTFBSA-N. The full InChI is InChI=1S/C13H16O3S/c1-8-2-4-9(5-3-8)17-12-6-10(14)13-15-7-11(12)16-13/h2-5,10-14H,6-7H2,1H3/t10?,11-,12+,13-/m1/s1.
What are the key properties of (1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol?
(1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-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,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol is sourced from PubChem (CID 155562617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).