3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate

C9H15O2S2- — CID 135344483

IUPAC3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate
SMILESC/C=C/C1SC(S(=O)[O-])C(C)C1C
InChIInChI=1S/C9H16O2S2/c1-4-5-8-6(2)7(3)9(12-8)13(10)11/h4-9H,1-3H3,(H,10,11)/p-1/b5-4+
InChIKeyIHNXUWBZIQIBBB-SNAWJCMRSA-M
MW219.35 g/mol
LogP2.16
Rot. Bonds2

About 3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate

3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate (PubChem CID 135344483) has the molecular formula C9H15O2S2- and a molecular weight of 219.35 g/mol. Its IUPAC name is 3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate.

Molecular Properties

Compound Name3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate
PubChem CID135344483
Molecular FormulaC9H15O2S2-
Molecular Weight219.35 g/mol
Exact Mass219.05
IUPAC Name3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate
SMILESC/C=C/C1SC(S(=O)[O-])C(C)C1C
InChIInChI=1S/C9H16O2S2/c1-4-5-8-6(2)7(3)9(12-8)13(10)11/h4-9H,1-3H3,(H,10,11)/p-1/b5-4+
InChIKeyIHNXUWBZIQIBBB-SNAWJCMRSA-M
XLogP2.16
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
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 3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate?
The IUPAC name of 3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate (CID 135344483) is 3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate.
What is the SMILES notation for 3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate?
The canonical SMILES for 3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate is C/C=C/C1SC(S(=O)[O-])C(C)C1C.
What is the InChIKey of 3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate?
The InChIKey is IHNXUWBZIQIBBB-SNAWJCMRSA-M. The full InChI is InChI=1S/C9H16O2S2/c1-4-5-8-6(2)7(3)9(12-8)13(10)11/h4-9H,1-3H3,(H,10,11)/p-1/b5-4+.
What are the key properties of 3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate?
3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate has a molecular weight of 219.35 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate is sourced from PubChem (CID 135344483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).