(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid

C10H18O3S — CID 20692274

IUPAC(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid
SMILESCC1=C(CS(=O)O)C(C)(C)CCC1O
InChIInChI=1S/C10H18O3S/c1-7-8(6-14(12)13)10(2,3)5-4-9(7)11/h9,11H,4-6H2,1-3H3,(H,12,13)
InChIKeyWWELKRBPAMZNBE-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.71
Rot. Bonds2

About (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid

(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid (PubChem CID 20692274) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid
PubChem CID20692274
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid
SMILESCC1=C(CS(=O)O)C(C)(C)CCC1O
InChIInChI=1S/C10H18O3S/c1-7-8(6-14(12)13)10(2,3)5-4-9(7)11/h9,11H,4-6H2,1-3H3,(H,12,13)
InChIKeyWWELKRBPAMZNBE-UHFFFAOYSA-N
XLogP1.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid?
The IUPAC name of (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid (CID 20692274) is (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid.
What is the SMILES notation for (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid?
The canonical SMILES for (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid is CC1=C(CS(=O)O)C(C)(C)CCC1O.
What is the InChIKey of (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid?
The InChIKey is WWELKRBPAMZNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-7-8(6-14(12)13)10(2,3)5-4-9(7)11/h9,11H,4-6H2,1-3H3,(H,12,13).
What are the key properties of (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid?
(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid has a molecular weight of 218.32 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid is sourced from PubChem (CID 20692274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).