octa-3,5,7-triene-2-thiol

C8H12S — CID 141140060

IUPACocta-3,5,7-triene-2-thiol
SMILESC=CC=CC=CC(C)S
InChIInChI=1S/C8H12S/c1-3-4-5-6-7-8(2)9/h3-9H,1H2,2H3
InChIKeyBLIADNRZGMORAS-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.60
Rot. Bonds3

About octa-3,5,7-triene-2-thiol

octa-3,5,7-triene-2-thiol (PubChem CID 141140060) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is octa-3,5,7-triene-2-thiol.

Molecular Properties

Compound Nameocta-3,5,7-triene-2-thiol
PubChem CID141140060
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Nameocta-3,5,7-triene-2-thiol
SMILESC=CC=CC=CC(C)S
InChIInChI=1S/C8H12S/c1-3-4-5-6-7-8(2)9/h3-9H,1H2,2H3
InChIKeyBLIADNRZGMORAS-UHFFFAOYSA-N
XLogP2.60
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.60
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

(4E,6E)-nona-4,6,8-triene-2,3-diol
CID 15336475
(3E,5E,7E,9E,11E,13E,15E)-octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 15379303
N,3,4-trimethyldeca-5,7,9-trien-3-amine
CID 173011609
ethane;ethene;(3E)-hexa-1,3,5-triene
CID 91058254
(3E,6E,8E)-5-methyldeca-1,3,6,8-tetraene
CID 132576789
(3E)-5-methylhepta-1,3,6-triene
CID 5367027
hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontaene
CID 90980447
(3Z,5Z,7Z)-nona-1,3,5,7-tetraene
CID 142107370
pentahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103-dopentacontaene
CID 90936747
pentahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene
CID 90694623
(1Z,3Z)-hexa-1,3,5-triene-1-thiol
CID 126746240
pentacosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123-dohexacontaene
CID 91034830

Frequently Asked Questions

What is the IUPAC name of octa-3,5,7-triene-2-thiol?
The IUPAC name of octa-3,5,7-triene-2-thiol (CID 141140060) is octa-3,5,7-triene-2-thiol.
What is the SMILES notation for octa-3,5,7-triene-2-thiol?
The canonical SMILES for octa-3,5,7-triene-2-thiol is C=CC=CC=CC(C)S.
What is the InChIKey of octa-3,5,7-triene-2-thiol?
The InChIKey is BLIADNRZGMORAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-3-4-5-6-7-8(2)9/h3-9H,1H2,2H3.
What are the key properties of octa-3,5,7-triene-2-thiol?
octa-3,5,7-triene-2-thiol has a molecular weight of 140.25 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octa-3,5,7-triene-2-thiol is sourced from PubChem (CID 141140060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).