5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3-dimethyldithiolan-4-ol

C12H18OS2 — CID 164565273

IUPAC5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3-dimethyldithiolan-4-ol
SMILESC=C/C=C(\C=C/C)C1SSC(C)(C)C1O
InChIInChI=1S/C12H18OS2/c1-5-7-9(8-6-2)10-11(13)12(3,4)15-14-10/h5-8,10-11,13H,1H2,2-4H3/b8-6-,9-7+
InChIKeyXGCRPJLCVGZRHX-MKKAVFGOSA-N
MW242.41 g/mol
LogP3.58
Rot. Bonds3

About 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3-dimethyldithiolan-4-ol

5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3-dimethyldithiolan-4-ol (PubChem CID 164565273) has the molecular formula C12H18OS2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3-dimethyldithiolan-4-ol.

Molecular Properties

Compound Name5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3-dimethyldithiolan-4-ol
PubChem CID164565273
Molecular FormulaC12H18OS2
Molecular Weight242.41 g/mol
Exact Mass242.08
IUPAC Name5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3-dimethyldithiolan-4-ol
SMILESC=C/C=C(\C=C/C)C1SSC(C)(C)C1O
InChIInChI=1S/C12H18OS2/c1-5-7-9(8-6-2)10-11(13)12(3,4)15-14-10/h5-8,10-11,13H,1H2,2-4H3/b8-6-,9-7+
InChIKeyXGCRPJLCVGZRHX-MKKAVFGOSA-N
XLogP3.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3-dimethyldithiolan-4-ol?
The IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3-dimethyldithiolan-4-ol (CID 164565273) is 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3-dimethyldithiolan-4-ol.
What is the SMILES notation for 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3-dimethyldithiolan-4-ol?
The canonical SMILES for 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3-dimethyldithiolan-4-ol is C=C/C=C(\C=C/C)C1SSC(C)(C)C1O.
What is the InChIKey of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3-dimethyldithiolan-4-ol?
The InChIKey is XGCRPJLCVGZRHX-MKKAVFGOSA-N. The full InChI is InChI=1S/C12H18OS2/c1-5-7-9(8-6-2)10-11(13)12(3,4)15-14-10/h5-8,10-11,13H,1H2,2-4H3/b8-6-,9-7+.
What are the key properties of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3-dimethyldithiolan-4-ol?
5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3-dimethyldithiolan-4-ol has a molecular weight of 242.41 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3-dimethyldithiolan-4-ol is sourced from PubChem (CID 164565273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).