3-(methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol

C8H12O3S — CID 5231829

IUPAC3-(methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol
SMILESCS(=O)CC1=CC=CC(O)C1O
InChIInChI=1S/C8H12O3S/c1-12(11)5-6-3-2-4-7(9)8(6)10/h2-4,7-10H,5H2,1H3
InChIKeyUXSHCBCGSYWBSA-UHFFFAOYSA-N
MW188.25 g/mol
LogP-0.42
Rot. Bonds2

About 3-(methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol

3-(methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol (PubChem CID 5231829) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 3-(methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name3-(methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol
PubChem CID5231829
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name3-(methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol
SMILESCS(=O)CC1=CC=CC(O)C1O
InChIInChI=1S/C8H12O3S/c1-12(11)5-6-3-2-4-7(9)8(6)10/h2-4,7-10H,5H2,1H3
InChIKeyUXSHCBCGSYWBSA-UHFFFAOYSA-N
XLogP-0.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 3-(methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol (CID 5231829) is 3-(methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 3-(methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 3-(methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol is CS(=O)CC1=CC=CC(O)C1O.
What is the InChIKey of 3-(methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol?
The InChIKey is UXSHCBCGSYWBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-12(11)5-6-3-2-4-7(9)8(6)10/h2-4,7-10H,5H2,1H3.
What are the key properties of 3-(methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol?
3-(methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol has a molecular weight of 188.25 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 5231829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).