5,5,7-trimethylocta-1,7-diene-1-thiol

C11H20S — CID 134364645

IUPAC5,5,7-trimethylocta-1,7-diene-1-thiol
SMILESC=C(C)CC(C)(C)CCC=CS
InChIInChI=1S/C11H20S/c1-10(2)9-11(3,4)7-5-6-8-12/h6,8,12H,1,5,7,9H2,2-4H3
InChIKeyLSDIYDDBOXFHDL-UHFFFAOYSA-N
MW184.35 g/mol
LogP4.20
Rot. Bonds5

About 5,5,7-trimethylocta-1,7-diene-1-thiol

5,5,7-trimethylocta-1,7-diene-1-thiol (PubChem CID 134364645) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 5,5,7-trimethylocta-1,7-diene-1-thiol.

Molecular Properties

Compound Name5,5,7-trimethylocta-1,7-diene-1-thiol
PubChem CID134364645
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name5,5,7-trimethylocta-1,7-diene-1-thiol
SMILESC=C(C)CC(C)(C)CCC=CS
InChIInChI=1S/C11H20S/c1-10(2)9-11(3,4)7-5-6-8-12/h6,8,12H,1,5,7,9H2,2-4H3
InChIKeyLSDIYDDBOXFHDL-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 54.20
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'}

Analyze 5,5,7-trimethylocta-1,7-diene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-Fluoroethyl)-4,5-dimethylhex-5-ene-1-thiol
CID 166941864
3,3-Dimethyl-1-heptene-4-thiol
CID 15525558
2-Butyl-4-pentenethiol
CID 129783071
2,4,6-Trimethyloct-7-ene-1-thiol
CID 20298660
(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol
CID 21388154
(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-ene-1-thiol
CID 21388156
4-(2,6,6-Trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol
CID 53674266
1-(2,6,6-Trimethylcyclohex-2-en-1-yl)but-2-ene-1-thiol
CID 54430645
(Z)-5,5-dimethyl-4-methylidene-1-methylsulfanylhex-1-ene
CID 58219046
[1-(3-Methylbut-2-enyl)cyclopentyl]methanethiol
CID 88878179
(Z)-5,5-dimethyl-4-methylidenehex-1-ene-1-thiol
CID 88945697
2-Ethyl-2-methyl-6-methylidenenonane-1-thiol
CID 89062066

Frequently Asked Questions

What is the IUPAC name of 5,5,7-trimethylocta-1,7-diene-1-thiol?
The IUPAC name of 5,5,7-trimethylocta-1,7-diene-1-thiol (CID 134364645) is 5,5,7-trimethylocta-1,7-diene-1-thiol.
What is the SMILES notation for 5,5,7-trimethylocta-1,7-diene-1-thiol?
The canonical SMILES for 5,5,7-trimethylocta-1,7-diene-1-thiol is C=C(C)CC(C)(C)CCC=CS.
What is the InChIKey of 5,5,7-trimethylocta-1,7-diene-1-thiol?
The InChIKey is LSDIYDDBOXFHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-10(2)9-11(3,4)7-5-6-8-12/h6,8,12H,1,5,7,9H2,2-4H3.
What are the key properties of 5,5,7-trimethylocta-1,7-diene-1-thiol?
5,5,7-trimethylocta-1,7-diene-1-thiol has a molecular weight of 184.35 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7-trimethylocta-1,7-diene-1-thiol is sourced from PubChem (CID 134364645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).