(4R)-2,2,4,8-tetramethylnonane-3-thione

C13H26S — CID 153306665

IUPAC(4R)-2,2,4,8-tetramethylnonane-3-thione
SMILESCC(C)CCC[C@@H](C)C(=S)C(C)(C)C
InChIInChI=1S/C13H26S/c1-10(2)8-7-9-11(3)12(14)13(4,5)6/h10-11H,7-9H2,1-6H3/t11-/m1/s1
InChIKeyWUEPLBJKZAONKC-LLVKDONJSA-N
MW214.42 g/mol
LogP4.86
Rot. Bonds5

About (4R)-2,2,4,8-tetramethylnonane-3-thione

(4R)-2,2,4,8-tetramethylnonane-3-thione (PubChem CID 153306665) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is (4R)-2,2,4,8-tetramethylnonane-3-thione.

Molecular Properties

Compound Name(4R)-2,2,4,8-tetramethylnonane-3-thione
PubChem CID153306665
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Name(4R)-2,2,4,8-tetramethylnonane-3-thione
SMILESCC(C)CCC[C@@H](C)C(=S)C(C)(C)C
InChIInChI=1S/C13H26S/c1-10(2)8-7-9-11(3)12(14)13(4,5)6/h10-11H,7-9H2,1-6H3/t11-/m1/s1
InChIKeyWUEPLBJKZAONKC-LLVKDONJSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.42
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione
CID 153306673
2,6-dimethylheptanethioamide
CID 54021693
(4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione
CID 153306531
2,3,7-trimethyloct-1-ene
CID 123245102
bis(4-methylpentyl)-sulfanylidenetin
CID 88760992
10-methylundecane-2,6-diol
CID 88681561
6-methyl-2-(methylamino)heptanoic acid
CID 91290146
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
(4R)-2,2,4,8-tetramethylnonane
CID 140612986
tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
CID 172624569
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647

Frequently Asked Questions

What is the IUPAC name of (4R)-2,2,4,8-tetramethylnonane-3-thione?
The IUPAC name of (4R)-2,2,4,8-tetramethylnonane-3-thione (CID 153306665) is (4R)-2,2,4,8-tetramethylnonane-3-thione.
What is the SMILES notation for (4R)-2,2,4,8-tetramethylnonane-3-thione?
The canonical SMILES for (4R)-2,2,4,8-tetramethylnonane-3-thione is CC(C)CCC[C@@H](C)C(=S)C(C)(C)C.
What is the InChIKey of (4R)-2,2,4,8-tetramethylnonane-3-thione?
The InChIKey is WUEPLBJKZAONKC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H26S/c1-10(2)8-7-9-11(3)12(14)13(4,5)6/h10-11H,7-9H2,1-6H3/t11-/m1/s1.
What are the key properties of (4R)-2,2,4,8-tetramethylnonane-3-thione?
(4R)-2,2,4,8-tetramethylnonane-3-thione has a molecular weight of 214.42 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2,4,8-tetramethylnonane-3-thione is sourced from PubChem (CID 153306665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).