3,5,6,6-tetramethyloctane-3-thiol

C12H26S — CID 126566169

IUPAC3,5,6,6-tetramethyloctane-3-thiol
SMILESCCC(C)(S)CC(C)C(C)(C)CC
InChIInChI=1S/C12H26S/c1-7-11(4,5)10(3)9-12(6,13)8-2/h10,13H,7-9H2,1-6H3
InChIKeyFMBXYIRPMSWPCA-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.55
Rot. Bonds5

About 3,5,6,6-tetramethyloctane-3-thiol

3,5,6,6-tetramethyloctane-3-thiol (PubChem CID 126566169) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is 3,5,6,6-tetramethyloctane-3-thiol.

Molecular Properties

Compound Name3,5,6,6-tetramethyloctane-3-thiol
PubChem CID126566169
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name3,5,6,6-tetramethyloctane-3-thiol
SMILESCCC(C)(S)CC(C)C(C)(C)CC
InChIInChI=1S/C12H26S/c1-7-11(4,5)10(3)9-12(6,13)8-2/h10,13H,7-9H2,1-6H3
InChIKeyFMBXYIRPMSWPCA-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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 3,5,6,6-tetramethyloctane-3-thiol?
The IUPAC name of 3,5,6,6-tetramethyloctane-3-thiol (CID 126566169) is 3,5,6,6-tetramethyloctane-3-thiol.
What is the SMILES notation for 3,5,6,6-tetramethyloctane-3-thiol?
The canonical SMILES for 3,5,6,6-tetramethyloctane-3-thiol is CCC(C)(S)CC(C)C(C)(C)CC.
What is the InChIKey of 3,5,6,6-tetramethyloctane-3-thiol?
The InChIKey is FMBXYIRPMSWPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-7-11(4,5)10(3)9-12(6,13)8-2/h10,13H,7-9H2,1-6H3.
What are the key properties of 3,5,6,6-tetramethyloctane-3-thiol?
3,5,6,6-tetramethyloctane-3-thiol has a molecular weight of 202.41 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,6-tetramethyloctane-3-thiol is sourced from PubChem (CID 126566169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).