2,4,6-trimethylnonane-4-thiol

C12H26S — CID 3018969

IUPAC2,4,6-trimethylnonane-4-thiol
SMILESCCCC(C)CC(C)(S)CC(C)C
InChIInChI=1S/C12H26S/c1-6-7-11(4)9-12(5,13)8-10(2)3/h10-11,13H,6-9H2,1-5H3
InChIKeyUHWKUFSXTLGDBC-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.55
Rot. Bonds6

About 2,4,6-trimethylnonane-4-thiol

2,4,6-trimethylnonane-4-thiol (PubChem CID 3018969) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is 2,4,6-trimethylnonane-4-thiol.

Molecular Properties

Compound Name2,4,6-trimethylnonane-4-thiol
PubChem CID3018969
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name2,4,6-trimethylnonane-4-thiol
SMILESCCCC(C)CC(C)(S)CC(C)C
InChIInChI=1S/C12H26S/c1-6-7-11(4)9-12(5,13)8-10(2)3/h10-11,13H,6-9H2,1-5H3
InChIKeyUHWKUFSXTLGDBC-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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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethylnonane-4-thiol?
The IUPAC name of 2,4,6-trimethylnonane-4-thiol (CID 3018969) is 2,4,6-trimethylnonane-4-thiol.
What is the SMILES notation for 2,4,6-trimethylnonane-4-thiol?
The canonical SMILES for 2,4,6-trimethylnonane-4-thiol is CCCC(C)CC(C)(S)CC(C)C.
What is the InChIKey of 2,4,6-trimethylnonane-4-thiol?
The InChIKey is UHWKUFSXTLGDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-6-7-11(4)9-12(5,13)8-10(2)3/h10-11,13H,6-9H2,1-5H3.
What are the key properties of 2,4,6-trimethylnonane-4-thiol?
2,4,6-trimethylnonane-4-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 2,4,6-trimethylnonane-4-thiol is sourced from PubChem (CID 3018969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).