4,4,6-trimethylnonane-5-thiol

C12H26S — CID 166952501

IUPAC4,4,6-trimethylnonane-5-thiol
SMILESCCCC(C)C(S)C(C)(C)CCC
InChIInChI=1S/C12H26S/c1-6-8-10(3)11(13)12(4,5)9-7-2/h10-11,13H,6-9H2,1-5H3
InChIKeyUTHNIMFFSWYQIF-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.55
Rot. Bonds6

About 4,4,6-trimethylnonane-5-thiol

4,4,6-trimethylnonane-5-thiol (PubChem CID 166952501) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is 4,4,6-trimethylnonane-5-thiol.

Molecular Properties

Compound Name4,4,6-trimethylnonane-5-thiol
PubChem CID166952501
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name4,4,6-trimethylnonane-5-thiol
SMILESCCCC(C)C(S)C(C)(C)CCC
InChIInChI=1S/C12H26S/c1-6-8-10(3)11(13)12(4,5)9-7-2/h10-11,13H,6-9H2,1-5H3
InChIKeyUTHNIMFFSWYQIF-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyloctane-4-thiol
CID 175152485
4,4-dimethylheptane-3-thiol
CID 174721074
2,5,6,9,10,10-hexamethyltridecane
CID 144617214
2-methyl-1-sulfanylpentan-1-ol
CID 154061587
5-tert-butyl-4,6-dimethylnonane
CID 91526510
3-methyl-3-propylhexane-2-thiol
CID 123142515
2,2,4,5,6,6-hexamethylnonane
CID 123538800
2,2,5-trimethyloctan-4-amine
CID 107893664
5-ethyl-2,2,6-trimethylnonane
CID 57492048
3-ethyl-3,6,7,8-tetramethylundecane
CID 123359808
2,4-dimethylheptan-4-olate
CID 58624964
3-ethyl-2,2,4-trimethylheptane
CID 22354769

Frequently Asked Questions

What is the IUPAC name of 4,4,6-trimethylnonane-5-thiol?
The IUPAC name of 4,4,6-trimethylnonane-5-thiol (CID 166952501) is 4,4,6-trimethylnonane-5-thiol.
What is the SMILES notation for 4,4,6-trimethylnonane-5-thiol?
The canonical SMILES for 4,4,6-trimethylnonane-5-thiol is CCCC(C)C(S)C(C)(C)CCC.
What is the InChIKey of 4,4,6-trimethylnonane-5-thiol?
The InChIKey is UTHNIMFFSWYQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-6-8-10(3)11(13)12(4,5)9-7-2/h10-11,13H,6-9H2,1-5H3.
What are the key properties of 4,4,6-trimethylnonane-5-thiol?
4,4,6-trimethylnonane-5-thiol has a molecular weight of 202.41 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethylnonane-5-thiol is sourced from PubChem (CID 166952501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).