3-ethyl-4-methylocta-1,7-diene-3-thiol

C11H20S — CID 146608566

IUPAC3-ethyl-4-methylocta-1,7-diene-3-thiol
SMILESC=CCCC(C)C(S)(C=C)CC
InChIInChI=1S/C11H20S/c1-5-8-9-10(4)11(12,6-2)7-3/h5-6,10,12H,1-2,7-9H2,3-4H3
InChIKeyIRNJMBBTIKCPGZ-UHFFFAOYSA-N
MW184.35 g/mol
LogP3.85
Rot. Bonds6

About 3-ethyl-4-methylocta-1,7-diene-3-thiol

3-ethyl-4-methylocta-1,7-diene-3-thiol (PubChem CID 146608566) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 3-ethyl-4-methylocta-1,7-diene-3-thiol.

Molecular Properties

Compound Name3-ethyl-4-methylocta-1,7-diene-3-thiol
PubChem CID146608566
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name3-ethyl-4-methylocta-1,7-diene-3-thiol
SMILESC=CCCC(C)C(S)(C=C)CC
InChIInChI=1S/C11H20S/c1-5-8-9-10(4)11(12,6-2)7-3/h5-6,10,12H,1-2,7-9H2,3-4H3
InChIKeyIRNJMBBTIKCPGZ-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.85
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 3-ethyl-4-methylocta-1,7-diene-3-thiol?
The IUPAC name of 3-ethyl-4-methylocta-1,7-diene-3-thiol (CID 146608566) is 3-ethyl-4-methylocta-1,7-diene-3-thiol.
What is the SMILES notation for 3-ethyl-4-methylocta-1,7-diene-3-thiol?
The canonical SMILES for 3-ethyl-4-methylocta-1,7-diene-3-thiol is C=CCCC(C)C(S)(C=C)CC.
What is the InChIKey of 3-ethyl-4-methylocta-1,7-diene-3-thiol?
The InChIKey is IRNJMBBTIKCPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-5-8-9-10(4)11(12,6-2)7-3/h5-6,10,12H,1-2,7-9H2,3-4H3.
What are the key properties of 3-ethyl-4-methylocta-1,7-diene-3-thiol?
3-ethyl-4-methylocta-1,7-diene-3-thiol has a molecular weight of 184.35 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methylocta-1,7-diene-3-thiol is sourced from PubChem (CID 146608566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).