(4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol

C14H23OS+ — CID 58205897

IUPAC(4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol
SMILESC=C/C=C(\C=C)C(O)C(C)(C)[S+]1CCCC1
InChIInChI=1S/C14H23OS/c1-5-9-12(6-2)13(15)14(3,4)16-10-7-8-11-16/h5-6,9,13,15H,1-2,7-8,10-11H2,3-4H3/q+1/b12-9+
InChIKeyAQKSZWUSTSAFTO-FMIVXFBMSA-N
MW239.40 g/mol
LogP2.84
Rot. Bonds5

About (4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol

(4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol (PubChem CID 58205897) has the molecular formula C14H23OS+ and a molecular weight of 239.40 g/mol. Its IUPAC name is (4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol.

Molecular Properties

Compound Name(4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol
PubChem CID58205897
Molecular FormulaC14H23OS+
Molecular Weight239.40 g/mol
Exact Mass239.15
IUPAC Name(4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol
SMILESC=C/C=C(\C=C)C(O)C(C)(C)[S+]1CCCC1
InChIInChI=1S/C14H23OS/c1-5-9-12(6-2)13(15)14(3,4)16-10-7-8-11-16/h5-6,9,13,15H,1-2,7-8,10-11H2,3-4H3/q+1/b12-9+
InChIKeyAQKSZWUSTSAFTO-FMIVXFBMSA-N
XLogP2.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol?
The IUPAC name of (4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol (CID 58205897) is (4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol.
What is the SMILES notation for (4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol?
The canonical SMILES for (4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol is C=C/C=C(\C=C)C(O)C(C)(C)[S+]1CCCC1.
What is the InChIKey of (4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol?
The InChIKey is AQKSZWUSTSAFTO-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H23OS/c1-5-9-12(6-2)13(15)14(3,4)16-10-7-8-11-16/h5-6,9,13,15H,1-2,7-8,10-11H2,3-4H3/q+1/b12-9+.
What are the key properties of (4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol?
(4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol has a molecular weight of 239.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol is sourced from PubChem (CID 58205897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).