6-methoxy-2,3-dimethylocta-3,5-diene-1-thiol

C11H20OS — CID 90959287

IUPAC6-methoxy-2,3-dimethylocta-3,5-diene-1-thiol
SMILESCCC(=CC=C(C)C(C)CS)OC
InChIInChI=1S/C11H20OS/c1-5-11(12-4)7-6-9(2)10(3)8-13/h6-7,10,13H,5,8H2,1-4H3
InChIKeyJPHUBKBCRNZGTM-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.44
Rot. Bonds5

About 6-methoxy-2,3-dimethylocta-3,5-diene-1-thiol

6-methoxy-2,3-dimethylocta-3,5-diene-1-thiol (PubChem CID 90959287) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 6-methoxy-2,3-dimethylocta-3,5-diene-1-thiol.

Molecular Properties

Compound Name6-methoxy-2,3-dimethylocta-3,5-diene-1-thiol
PubChem CID90959287
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name6-methoxy-2,3-dimethylocta-3,5-diene-1-thiol
SMILESCCC(=CC=C(C)C(C)CS)OC
InChIInChI=1S/C11H20OS/c1-5-11(12-4)7-6-9(2)10(3)8-13/h6-7,10,13H,5,8H2,1-4H3
InChIKeyJPHUBKBCRNZGTM-UHFFFAOYSA-N
XLogP3.44
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol
CID 91496081
ethane;(2E,4E)-2-methoxy-5,6-dimethylhepta-2,4-diene
CID 143202991
(Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol
CID 144599318
ethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol
CID 145126056
(8E)-8-methoxy-3-methylundeca-4,8-diene-1-thiol
CID 156293226
(2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol
CID 163244428
(4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene
CID 174305397
(2E,4E)-2-methoxy-5,6-dimethylhepta-2,4-diene
CID 143202992
4-Methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol
CID 143874026
(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol
CID 145126057

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,3-dimethylocta-3,5-diene-1-thiol?
The IUPAC name of 6-methoxy-2,3-dimethylocta-3,5-diene-1-thiol (CID 90959287) is 6-methoxy-2,3-dimethylocta-3,5-diene-1-thiol.
What is the SMILES notation for 6-methoxy-2,3-dimethylocta-3,5-diene-1-thiol?
The canonical SMILES for 6-methoxy-2,3-dimethylocta-3,5-diene-1-thiol is CCC(=CC=C(C)C(C)CS)OC.
What is the InChIKey of 6-methoxy-2,3-dimethylocta-3,5-diene-1-thiol?
The InChIKey is JPHUBKBCRNZGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-5-11(12-4)7-6-9(2)10(3)8-13/h6-7,10,13H,5,8H2,1-4H3.
What are the key properties of 6-methoxy-2,3-dimethylocta-3,5-diene-1-thiol?
6-methoxy-2,3-dimethylocta-3,5-diene-1-thiol has a molecular weight of 200.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,3-dimethylocta-3,5-diene-1-thiol is sourced from PubChem (CID 90959287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).