2,2-dimethyl-5-methylideneoctane-3-thiol

C11H22S — CID 126513944

IUPAC2,2-dimethyl-5-methylideneoctane-3-thiol
SMILESC=C(CCC)CC(S)C(C)(C)C
InChIInChI=1S/C11H22S/c1-6-7-9(2)8-10(12)11(3,4)5/h10,12H,2,6-8H2,1,3-5H3
InChIKeyJNZLYDVWMUPICO-UHFFFAOYSA-N
MW186.36 g/mol
LogP4.08
Rot. Bonds4

About 2,2-dimethyl-5-methylideneoctane-3-thiol

2,2-dimethyl-5-methylideneoctane-3-thiol (PubChem CID 126513944) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is 2,2-dimethyl-5-methylideneoctane-3-thiol.

Molecular Properties

Compound Name2,2-dimethyl-5-methylideneoctane-3-thiol
PubChem CID126513944
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name2,2-dimethyl-5-methylideneoctane-3-thiol
SMILESC=C(CCC)CC(S)C(C)(C)C
InChIInChI=1S/C11H22S/c1-6-7-9(2)8-10(12)11(3,4)5/h10,12H,2,6-8H2,1,3-5H3
InChIKeyJNZLYDVWMUPICO-UHFFFAOYSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 54.08
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

3-(Fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol
CID 155014798
3,11-Dimethyl-7-methylidenedodecane-1-thiol
CID 171109147
t-Butyl-neopentyl-dithiol-thione
CID 129819129
2-(2,6-Dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol
CID 134933104
2-Non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol
CID 11536440
3-(6,6-Dimethyl-5-methylideneheptyl)dithiolane
CID 58218959
(3R)-3-(6,6-dimethyl-5-methylideneheptyl)dithiolane
CID 58416612
2-Ethyl-2-methyl-6-methylidenenonane-1-thiol
CID 89062066
2,9-Dimethyldec-9-ene-1-thiol
CID 89093677
2,4,6,6-Tetramethylhept-1-ene-4-thiol
CID 89225058
6-Methyl-3-methylideneheptane-1-thiol
CID 89360898
1-(1-Methylcycloundecyl)ethenethiol
CID 89404396

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-methylideneoctane-3-thiol?
The IUPAC name of 2,2-dimethyl-5-methylideneoctane-3-thiol (CID 126513944) is 2,2-dimethyl-5-methylideneoctane-3-thiol.
What is the SMILES notation for 2,2-dimethyl-5-methylideneoctane-3-thiol?
The canonical SMILES for 2,2-dimethyl-5-methylideneoctane-3-thiol is C=C(CCC)CC(S)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-5-methylideneoctane-3-thiol?
The InChIKey is JNZLYDVWMUPICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-6-7-9(2)8-10(12)11(3,4)5/h10,12H,2,6-8H2,1,3-5H3.
What are the key properties of 2,2-dimethyl-5-methylideneoctane-3-thiol?
2,2-dimethyl-5-methylideneoctane-3-thiol has a molecular weight of 186.36 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-methylideneoctane-3-thiol is sourced from PubChem (CID 126513944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).