2,6,6,7-tetramethyloctane-2-thiol

C12H26S — CID 166829335

IUPAC2,6,6,7-tetramethyloctane-2-thiol
SMILESCC(C)C(C)(C)CCCC(C)(C)S
InChIInChI=1S/C12H26S/c1-10(2)11(3,4)8-7-9-12(5,6)13/h10,13H,7-9H2,1-6H3
InChIKeyNCABUYRZEYQLOJ-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.55
Rot. Bonds5

About 2,6,6,7-tetramethyloctane-2-thiol

2,6,6,7-tetramethyloctane-2-thiol (PubChem CID 166829335) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is 2,6,6,7-tetramethyloctane-2-thiol.

Molecular Properties

Compound Name2,6,6,7-tetramethyloctane-2-thiol
PubChem CID166829335
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name2,6,6,7-tetramethyloctane-2-thiol
SMILESCC(C)C(C)(C)CCCC(C)(C)S
InChIInChI=1S/C12H26S/c1-10(2)11(3,4)8-7-9-12(5,6)13/h10,13H,7-9H2,1-6H3
InChIKeyNCABUYRZEYQLOJ-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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Related Compounds

2,3,3-trimethyloctadecane
CID 90966938
ethane;2,3,3-trimethyloctane
CID 142049944
6-amino-2-methylheptane-2-thiol
CID 21432614
7,7,8-trimethylnon-2-ene
CID 54129558
2,3,3,7,8-pentamethyldecane
CID 91370129
2,3,3-trimethylheptane diisocyanate
CID 21266708
dimethyl(3,3,4-trimethylpentyl)phosphane
CID 126707615
4-methylpentane-2,2,3,3-tetrathiol
CID 135254377
1-(2,3-dimethylbutan-2-yloxy)-3,3,4-trimethylpentane
CID 170705000
5-methyl-5-sulfanylhexanamide
CID 174979963
6,6,7-trimethyloctyl 2-(2,2-dimethylpropanoylamino)acetate
CID 138647226
2,5,5,6-tetramethylheptanal
CID 156689524

Frequently Asked Questions

What is the IUPAC name of 2,6,6,7-tetramethyloctane-2-thiol?
The IUPAC name of 2,6,6,7-tetramethyloctane-2-thiol (CID 166829335) is 2,6,6,7-tetramethyloctane-2-thiol.
What is the SMILES notation for 2,6,6,7-tetramethyloctane-2-thiol?
The canonical SMILES for 2,6,6,7-tetramethyloctane-2-thiol is CC(C)C(C)(C)CCCC(C)(C)S.
What is the InChIKey of 2,6,6,7-tetramethyloctane-2-thiol?
The InChIKey is NCABUYRZEYQLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-10(2)11(3,4)8-7-9-12(5,6)13/h10,13H,7-9H2,1-6H3.
What are the key properties of 2,6,6,7-tetramethyloctane-2-thiol?
2,6,6,7-tetramethyloctane-2-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 2,6,6,7-tetramethyloctane-2-thiol is sourced from PubChem (CID 166829335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).