(2E)-3,7-dimethylocta-2,6-diene-1-sulfinate

C10H17O2S- — CID 59907375

IUPAC(2E)-3,7-dimethylocta-2,6-diene-1-sulfinate
SMILESCC(C)=CCC/C(C)=C/CS(=O)[O-]
InChIInChI=1S/C10H18O2S/c1-9(2)5-4-6-10(3)7-8-13(11)12/h5,7H,4,6,8H2,1-3H3,(H,11,12)/p-1/b10-7+
InChIKeyBTMGVYBBQDNHEH-JXMROGBWSA-M
MW201.31 g/mol
LogP2.56
Rot. Bonds5

About (2E)-3,7-dimethylocta-2,6-diene-1-sulfinate

(2E)-3,7-dimethylocta-2,6-diene-1-sulfinate (PubChem CID 59907375) has the molecular formula C10H17O2S- and a molecular weight of 201.31 g/mol. Its IUPAC name is (2E)-3,7-dimethylocta-2,6-diene-1-sulfinate.

Molecular Properties

Compound Name(2E)-3,7-dimethylocta-2,6-diene-1-sulfinate
PubChem CID59907375
Molecular FormulaC10H17O2S-
Molecular Weight201.31 g/mol
Exact Mass201.10
IUPAC Name(2E)-3,7-dimethylocta-2,6-diene-1-sulfinate
SMILESCC(C)=CCC/C(C)=C/CS(=O)[O-]
InChIInChI=1S/C10H18O2S/c1-9(2)5-4-6-10(3)7-8-13(11)12/h5,7H,4,6,8H2,1-3H3,(H,11,12)/p-1/b10-7+
InChIKeyBTMGVYBBQDNHEH-JXMROGBWSA-M
XLogP2.56
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
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 (2E)-3,7-dimethylocta-2,6-diene-1-sulfinate?
The IUPAC name of (2E)-3,7-dimethylocta-2,6-diene-1-sulfinate (CID 59907375) is (2E)-3,7-dimethylocta-2,6-diene-1-sulfinate.
What is the SMILES notation for (2E)-3,7-dimethylocta-2,6-diene-1-sulfinate?
The canonical SMILES for (2E)-3,7-dimethylocta-2,6-diene-1-sulfinate is CC(C)=CCC/C(C)=C/CS(=O)[O-].
What is the InChIKey of (2E)-3,7-dimethylocta-2,6-diene-1-sulfinate?
The InChIKey is BTMGVYBBQDNHEH-JXMROGBWSA-M. The full InChI is InChI=1S/C10H18O2S/c1-9(2)5-4-6-10(3)7-8-13(11)12/h5,7H,4,6,8H2,1-3H3,(H,11,12)/p-1/b10-7+.
What are the key properties of (2E)-3,7-dimethylocta-2,6-diene-1-sulfinate?
(2E)-3,7-dimethylocta-2,6-diene-1-sulfinate has a molecular weight of 201.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethylocta-2,6-diene-1-sulfinate is sourced from PubChem (CID 59907375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).