5-ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol

C12H20OS — CID 91496081

IUPAC5-ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol
SMILESC=C(C)C(C)=C(CC=CCS)OCC
InChIInChI=1S/C12H20OS/c1-5-13-12(8-6-7-9-14)11(4)10(2)3/h6-7,14H,2,5,8-9H2,1,3-4H3
InChIKeyVUQFEJWGXMFACI-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.75
Rot. Bonds6

About 5-ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol

5-ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol (PubChem CID 91496081) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 5-ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol.

Molecular Properties

Compound Name5-ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol
PubChem CID91496081
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name5-ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol
SMILESC=C(C)C(C)=C(CC=CCS)OCC
InChIInChI=1S/C12H20OS/c1-5-13-12(8-6-7-9-14)11(4)10(2)3/h6-7,14H,2,5,8-9H2,1,3-4H3
InChIKeyVUQFEJWGXMFACI-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3E)-4-ethoxy-2-methylhepta-1,3,6-triene
CID 10606945
1-(4-Methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol
CID 89307256
6-Methoxy-2,3-dimethylocta-3,5-diene-1-thiol
CID 90959287
ethane;4-[(E)-4-methylhex-3-en-3-yl]oxypent-1-ene-3-thiol
CID 141781000
(3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene
CID 142084432
2-Fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol
CID 143343212
(Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol
CID 144599318
(1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol
CID 144839159
(2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol
CID 163244428
4-[(E)-4-methylhex-3-en-3-yl]oxypent-1-ene-3-thiol
CID 141781001
(6E)-6-ethoxy-2-methylocta-1,3,6-triene
CID 143376929
(2E,4E)-4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]hepta-2,4,6-triene-2-thiol
CID 144390686

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol?
The IUPAC name of 5-ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol (CID 91496081) is 5-ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol.
What is the SMILES notation for 5-ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol?
The canonical SMILES for 5-ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol is C=C(C)C(C)=C(CC=CCS)OCC.
What is the InChIKey of 5-ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol?
The InChIKey is VUQFEJWGXMFACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-5-13-12(8-6-7-9-14)11(4)10(2)3/h6-7,14H,2,5,8-9H2,1,3-4H3.
What are the key properties of 5-ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol?
5-ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol has a molecular weight of 212.36 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol is sourced from PubChem (CID 91496081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).