octa-3,6-diene-1-thiol

C8H14S — CID 54552992

IUPACocta-3,6-diene-1-thiol
SMILESCC=CCC=CCCS
InChIInChI=1S/C8H14S/c1-2-3-4-5-6-7-8-9/h2-3,5-6,9H,4,7-8H2,1H3
InChIKeyZLFAJJIOCSNNIH-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.83
Rot. Bonds4

About octa-3,6-diene-1-thiol

octa-3,6-diene-1-thiol (PubChem CID 54552992) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is octa-3,6-diene-1-thiol.

Molecular Properties

Compound Nameocta-3,6-diene-1-thiol
PubChem CID54552992
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Nameocta-3,6-diene-1-thiol
SMILESCC=CCC=CCCS
InChIInChI=1S/C8H14S/c1-2-3-4-5-6-7-8-9/h2-3,5-6,9H,4,7-8H2,1H3
InChIKeyZLFAJJIOCSNNIH-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

pent-3-ene-1-thiol
CID 54343601
ethane;(2Z,5Z)-hepta-2,5-diene
CID 142853970
hepta-2,5-diene;rhodium
CID 159015179
(2E,5E)-deca-2,5-diene
CID 6429648
(4Z,7Z,10Z)-dodeca-4,7,10-trienoic acid
CID 88900992
(4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid
CID 44602959
undeca-6,9-dien-1-ol
CID 54169368
tetracosa-4,8,12,15,19,22-hexaenoic acid
CID 164519601
(2E,6Z,10E)-dodeca-2,6,10-triene
CID 12503721
hexatriaconta-2,6,10,14,18,22,26,30,34-nonaene
CID 154144745
(2E,6E,10E,14E,18E,22E)-tetracosa-2,6,10,14,18,22-hexaene
CID 57417215
tetradeca-1,3,9,12-tetraene
CID 174407710

Frequently Asked Questions

What is the IUPAC name of octa-3,6-diene-1-thiol?
The IUPAC name of octa-3,6-diene-1-thiol (CID 54552992) is octa-3,6-diene-1-thiol.
What is the SMILES notation for octa-3,6-diene-1-thiol?
The canonical SMILES for octa-3,6-diene-1-thiol is CC=CCC=CCCS.
What is the InChIKey of octa-3,6-diene-1-thiol?
The InChIKey is ZLFAJJIOCSNNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-2-3-4-5-6-7-8-9/h2-3,5-6,9H,4,7-8H2,1H3.
What are the key properties of octa-3,6-diene-1-thiol?
octa-3,6-diene-1-thiol has a molecular weight of 142.27 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octa-3,6-diene-1-thiol is sourced from PubChem (CID 54552992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).