(1R,6S,8S)-8-[(R)-(4-methylphenyl)sulfinyl]bicyclo[4.2.0]octan-1-ol

C15H20O2S — CID 11425564

IUPAC(1R,6S,8S)-8-[(R)-(4-methylphenyl)sulfinyl]bicyclo[4.2.0]octan-1-ol
SMILESCc1ccc([S@](=O)[C@H]2C[C@@H]3CCCC[C@@]32O)cc1
InChIInChI=1S/C15H20O2S/c1-11-5-7-13(8-6-11)18(17)14-10-12-4-2-3-9-15(12,14)16/h5-8,12,14,16H,2-4,9-10H2,1H3/t12-,14-,15+,18-/m0/s1
InChIKeySMRNEHSBBUAGMP-FRQROOTJSA-N
MW264.39 g/mol
LogP2.80
Rot. Bonds2

About (1R,6S,8S)-8-[(R)-(4-methylphenyl)sulfinyl]bicyclo[4.2.0]octan-1-ol

(1R,6S,8S)-8-[(R)-(4-methylphenyl)sulfinyl]bicyclo[4.2.0]octan-1-ol (PubChem CID 11425564) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is (1R,6S,8S)-8-[(R)-(4-methylphenyl)sulfinyl]bicyclo[4.2.0]octan-1-ol.

Molecular Properties

Compound Name(1R,6S,8S)-8-[(R)-(4-methylphenyl)sulfinyl]bicyclo[4.2.0]octan-1-ol
PubChem CID11425564
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name(1R,6S,8S)-8-[(R)-(4-methylphenyl)sulfinyl]bicyclo[4.2.0]octan-1-ol
SMILESCc1ccc([S@](=O)[C@H]2C[C@@H]3CCCC[C@@]32O)cc1
InChIInChI=1S/C15H20O2S/c1-11-5-7-13(8-6-11)18(17)14-10-12-4-2-3-9-15(12,14)16/h5-8,12,14,16H,2-4,9-10H2,1H3/t12-,14-,15+,18-/m0/s1
InChIKeySMRNEHSBBUAGMP-FRQROOTJSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,8S)-8-[(R)-(4-methylphenyl)sulfinyl]bicyclo[4.2.0]octan-1-ol?
The IUPAC name of (1R,6S,8S)-8-[(R)-(4-methylphenyl)sulfinyl]bicyclo[4.2.0]octan-1-ol (CID 11425564) is (1R,6S,8S)-8-[(R)-(4-methylphenyl)sulfinyl]bicyclo[4.2.0]octan-1-ol.
What is the SMILES notation for (1R,6S,8S)-8-[(R)-(4-methylphenyl)sulfinyl]bicyclo[4.2.0]octan-1-ol?
The canonical SMILES for (1R,6S,8S)-8-[(R)-(4-methylphenyl)sulfinyl]bicyclo[4.2.0]octan-1-ol is Cc1ccc([S@](=O)[C@H]2C[C@@H]3CCCC[C@@]32O)cc1.
What is the InChIKey of (1R,6S,8S)-8-[(R)-(4-methylphenyl)sulfinyl]bicyclo[4.2.0]octan-1-ol?
The InChIKey is SMRNEHSBBUAGMP-FRQROOTJSA-N. The full InChI is InChI=1S/C15H20O2S/c1-11-5-7-13(8-6-11)18(17)14-10-12-4-2-3-9-15(12,14)16/h5-8,12,14,16H,2-4,9-10H2,1H3/t12-,14-,15+,18-/m0/s1.
What are the key properties of (1R,6S,8S)-8-[(R)-(4-methylphenyl)sulfinyl]bicyclo[4.2.0]octan-1-ol?
(1R,6S,8S)-8-[(R)-(4-methylphenyl)sulfinyl]bicyclo[4.2.0]octan-1-ol has a molecular weight of 264.39 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8S)-8-[(R)-(4-methylphenyl)sulfinyl]bicyclo[4.2.0]octan-1-ol is sourced from PubChem (CID 11425564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).