(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinate

C10H17O3S- — CID 20692273

IUPAC(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinate
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)/p-1
InChIKeyWWELKRBPAMZNBE-UHFFFAOYSA-M
MW217.31 g/mol
LogP1.36
Rot. Bonds2

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

(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinate (PubChem CID 20692273) has the molecular formula C10H17O3S- and a molecular weight of 217.31 g/mol. Its IUPAC name is (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinate.

Molecular Properties

Compound Name(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinate
PubChem CID20692273
Molecular FormulaC10H17O3S-
Molecular Weight217.31 g/mol
Exact Mass217.09
IUPAC Name(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinate
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)/p-1
InChIKeyWWELKRBPAMZNBE-UHFFFAOYSA-M
XLogP1.36
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)methanesulfinate?
The IUPAC name of (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinate (CID 20692273) is (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinate.
What is the SMILES notation for (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinate?
The canonical SMILES for (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinate is CC1=C(CS(=O)[O-])C(C)(C)CCC1O.
What is the InChIKey of (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinate?
The InChIKey is WWELKRBPAMZNBE-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinate?
(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinate has a molecular weight of 217.31 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinate is sourced from PubChem (CID 20692273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).