4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol

C12H18S — CID 155719800

IUPAC4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol
SMILESC=CC(=C)C(S)(CC)C(=C)C=CC
InChIInChI=1S/C12H18S/c1-6-9-11(5)12(13,8-3)10(4)7-2/h6-7,9,13H,2,4-5,8H2,1,3H3
InChIKeyVJWFKIOIQVZTGC-UHFFFAOYSA-N
MW194.34 g/mol
LogP3.94
Rot. Bonds5

About 4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol

4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol (PubChem CID 155719800) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol.

Molecular Properties

Compound Name4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol
PubChem CID155719800
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol
SMILESC=CC(=C)C(S)(CC)C(=C)C=CC
InChIInChI=1S/C12H18S/c1-6-9-11(5)12(13,8-3)10(4)7-2/h6-7,9,13H,2,4-5,8H2,1,3H3
InChIKeyVJWFKIOIQVZTGC-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2Z,7Z)-4,6-dimethylidene-5-prop-2-enylnona-2,7-dien-5-ol
CID 89410828
(5Z)-4-methylidenehepta-1,5-diene
CID 143920725
4-methylidenehepta-1,5-diene
CID 76553064
[(4E)-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]phosphane
CID 166918085
(6Z)-3,5-dimethylideneocta-1,6-diene
CID 142353486
propane;(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-triene
CID 143651334
(3E,5E,7E)-4-ethylnona-1,3,5,7-tetraene
CID 143912648
(5Z)-3,4-dimethylidenehepta-1,5-diene;ethane
CID 143166172
(5Z)-3,4-dimethylidenehepta-1,5-diene;ethane
CID 145140668
3-aminopent-1-ene-3-thiol
CID 123736018
ethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol
CID 143332948
ethane;(3Z)-4-[(Z)-prop-1-enyl]octa-1,3-diene
CID 142022123

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol?
The IUPAC name of 4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol (CID 155719800) is 4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol.
What is the SMILES notation for 4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol?
The canonical SMILES for 4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol is C=CC(=C)C(S)(CC)C(=C)C=CC.
What is the InChIKey of 4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol?
The InChIKey is VJWFKIOIQVZTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-6-9-11(5)12(13,8-3)10(4)7-2/h6-7,9,13H,2,4-5,8H2,1,3H3.
What are the key properties of 4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol?
4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol has a molecular weight of 194.34 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol is sourced from PubChem (CID 155719800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).