(4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione

C12H24OS — CID 153306531

IUPAC(4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione
SMILESCC(C)CC[C@H](CO)C(=S)C(C)(C)C
InChIInChI=1S/C12H24OS/c1-9(2)6-7-10(8-13)11(14)12(3,4)5/h9-10,13H,6-8H2,1-5H3/t10-/m1/s1
InChIKeyGNJAMFWTSUTPIY-SNVBAGLBSA-N
MW216.39 g/mol
LogP3.45
Rot. Bonds5

About (4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione

(4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione (PubChem CID 153306531) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is (4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione.

Molecular Properties

Compound Name(4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione
PubChem CID153306531
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name(4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione
SMILESCC(C)CC[C@H](CO)C(=S)C(C)(C)C
InChIInChI=1S/C12H24OS/c1-9(2)6-7-10(8-13)11(14)12(3,4)5/h9-10,13H,6-8H2,1-5H3/t10-/m1/s1
InChIKeyGNJAMFWTSUTPIY-SNVBAGLBSA-N
XLogP3.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
(4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one
CID 153306609
(4R)-2,2,4,8-tetramethylnonane-3-thione
CID 153306665
2,2-dimethylpropane;2-methylpropan-1-ol
CID 158369394
9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decan-1-ol
CID 101391197
4,4-dimethyl-2-(5-methylhexan-2-ylamino)pentan-1-ol
CID 115895057
2,8-dimethyl-5-(3-methylbutyl)nonane
CID 57230829
2,3,6-trimethylheptan-2-ol
CID 59087571
2-(4-methylpentyl)propane-1,3-diol
CID 83169762
1-methyl-1-(3-methylbutyl)thiourea
CID 61428905
1,1,1-trifluoro-7-methyl-4-(3,3,3-trifluoropropyl)octane
CID 162503458
2-methylpropan-1-ol;zirconium(3+)
CID 150803706

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione?
The IUPAC name of (4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione (CID 153306531) is (4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione.
What is the SMILES notation for (4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione?
The canonical SMILES for (4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione is CC(C)CC[C@H](CO)C(=S)C(C)(C)C.
What is the InChIKey of (4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione?
The InChIKey is GNJAMFWTSUTPIY-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H24OS/c1-9(2)6-7-10(8-13)11(14)12(3,4)5/h9-10,13H,6-8H2,1-5H3/t10-/m1/s1.
What are the key properties of (4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione?
(4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione has a molecular weight of 216.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione is sourced from PubChem (CID 153306531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).