5,6,8-trimethylnonane-3-thiol

C12H26S — CID 166732806

IUPAC5,6,8-trimethylnonane-3-thiol
SMILESCCC(S)CC(C)C(C)CC(C)C
InChIInChI=1S/C12H26S/c1-6-12(13)8-11(5)10(4)7-9(2)3/h9-13H,6-8H2,1-5H3
InChIKeyAGYFJUDFLARMLL-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.40
Rot. Bonds6

About 5,6,8-trimethylnonane-3-thiol

5,6,8-trimethylnonane-3-thiol (PubChem CID 166732806) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is 5,6,8-trimethylnonane-3-thiol.

Molecular Properties

Compound Name5,6,8-trimethylnonane-3-thiol
PubChem CID166732806
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name5,6,8-trimethylnonane-3-thiol
SMILESCCC(S)CC(C)C(C)CC(C)C
InChIInChI=1S/C12H26S/c1-6-12(13)8-11(5)10(4)7-9(2)3/h9-13H,6-8H2,1-5H3
InChIKeyAGYFJUDFLARMLL-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
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

alumane;2,4,5-trimethylheptane
CID 174508217
ethane;2,4,5-trimethylheptane
CID 142268679
1-chloro-2,3,5-trimethylhexane
CID 130519679
2,3,5-trimethylhexane-1-thiol
CID 56980634
(4S)-2,4-dimethylhexane
CID 22810193
(4R)-2,4-dimethylhexane;methane
CID 157133469
2,4-dimethylhexane;propane
CID 143348383
11-ethyl-2,4,5-trimethyltridecane
CID 91241452
2,4,6,8-tetramethyldecane
CID 54224604
4-methylhexane-2-thiol
CID 118408807
(3R,4R)-3,4-dimethylhexane;methane
CID 159261482
bis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane
CID 158124922

Frequently Asked Questions

What is the IUPAC name of 5,6,8-trimethylnonane-3-thiol?
The IUPAC name of 5,6,8-trimethylnonane-3-thiol (CID 166732806) is 5,6,8-trimethylnonane-3-thiol.
What is the SMILES notation for 5,6,8-trimethylnonane-3-thiol?
The canonical SMILES for 5,6,8-trimethylnonane-3-thiol is CCC(S)CC(C)C(C)CC(C)C.
What is the InChIKey of 5,6,8-trimethylnonane-3-thiol?
The InChIKey is AGYFJUDFLARMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-6-12(13)8-11(5)10(4)7-9(2)3/h9-13H,6-8H2,1-5H3.
What are the key properties of 5,6,8-trimethylnonane-3-thiol?
5,6,8-trimethylnonane-3-thiol has a molecular weight of 202.41 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8-trimethylnonane-3-thiol is sourced from PubChem (CID 166732806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).