(1S,2S)-3-[(S)-methylsulfinyl]cyclohexa-3,5-diene-1,2-diol

C7H10O3S — CID 129388406

IUPAC(1S,2S)-3-[(S)-methylsulfinyl]cyclohexa-3,5-diene-1,2-diol
SMILESC[S@](=O)C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C7H10O3S/c1-11(10)6-4-2-3-5(8)7(6)9/h2-5,7-9H,1H3/t5-,7-,11-/m0/s1
InChIKeyPAICBCOQAGKFGZ-UMCCAMMJSA-N
MW174.22 g/mol
LogP-0.46
Rot. Bonds1

About (1S,2S)-3-[(S)-methylsulfinyl]cyclohexa-3,5-diene-1,2-diol

(1S,2S)-3-[(S)-methylsulfinyl]cyclohexa-3,5-diene-1,2-diol (PubChem CID 129388406) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is (1S,2S)-3-[(S)-methylsulfinyl]cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-3-[(S)-methylsulfinyl]cyclohexa-3,5-diene-1,2-diol
PubChem CID129388406
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Name(1S,2S)-3-[(S)-methylsulfinyl]cyclohexa-3,5-diene-1,2-diol
SMILESC[S@](=O)C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C7H10O3S/c1-11(10)6-4-2-3-5(8)7(6)9/h2-5,7-9H,1H3/t5-,7-,11-/m0/s1
InChIKeyPAICBCOQAGKFGZ-UMCCAMMJSA-N
XLogP-0.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-[(S)-methylsulfinyl]cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2S)-3-[(S)-methylsulfinyl]cyclohexa-3,5-diene-1,2-diol (CID 129388406) is (1S,2S)-3-[(S)-methylsulfinyl]cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2S)-3-[(S)-methylsulfinyl]cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2S)-3-[(S)-methylsulfinyl]cyclohexa-3,5-diene-1,2-diol is C[S@](=O)C1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S)-3-[(S)-methylsulfinyl]cyclohexa-3,5-diene-1,2-diol?
The InChIKey is PAICBCOQAGKFGZ-UMCCAMMJSA-N. The full InChI is InChI=1S/C7H10O3S/c1-11(10)6-4-2-3-5(8)7(6)9/h2-5,7-9H,1H3/t5-,7-,11-/m0/s1.
What are the key properties of (1S,2S)-3-[(S)-methylsulfinyl]cyclohexa-3,5-diene-1,2-diol?
(1S,2S)-3-[(S)-methylsulfinyl]cyclohexa-3,5-diene-1,2-diol has a molecular weight of 174.22 g/mol, XLogP of -0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-[(S)-methylsulfinyl]cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 129388406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).