5-methylocta-2,6-diene-4-thiol

C9H16S — CID 123479290

IUPAC5-methylocta-2,6-diene-4-thiol
SMILESCC=CC(C)C(S)C=CC
InChIInChI=1S/C9H16S/c1-4-6-8(3)9(10)7-5-2/h4-10H,1-3H3
InChIKeySNKJYRZNXIQOJO-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.07
Rot. Bonds3

About 5-methylocta-2,6-diene-4-thiol

5-methylocta-2,6-diene-4-thiol (PubChem CID 123479290) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 5-methylocta-2,6-diene-4-thiol.

Molecular Properties

Compound Name5-methylocta-2,6-diene-4-thiol
PubChem CID123479290
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name5-methylocta-2,6-diene-4-thiol
SMILESCC=CC(C)C(S)C=CC
InChIInChI=1S/C9H16S/c1-4-6-8(3)9(10)7-5-2/h4-10H,1-3H3
InChIKeySNKJYRZNXIQOJO-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 5-methylocta-2,6-diene-4-thiol?
The IUPAC name of 5-methylocta-2,6-diene-4-thiol (CID 123479290) is 5-methylocta-2,6-diene-4-thiol.
What is the SMILES notation for 5-methylocta-2,6-diene-4-thiol?
The canonical SMILES for 5-methylocta-2,6-diene-4-thiol is CC=CC(C)C(S)C=CC.
What is the InChIKey of 5-methylocta-2,6-diene-4-thiol?
The InChIKey is SNKJYRZNXIQOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-4-6-8(3)9(10)7-5-2/h4-10H,1-3H3.
What are the key properties of 5-methylocta-2,6-diene-4-thiol?
5-methylocta-2,6-diene-4-thiol has a molecular weight of 156.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylocta-2,6-diene-4-thiol is sourced from PubChem (CID 123479290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).