2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol

C18H38S — CID 3455375

IUPAC2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol
SMILESCC(CCC(CS)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C18H38S/c1-14(11-17(3,4)5)9-10-16(13-19)15(2)12-18(6,7)8/h14-16,19H,9-13H2,1-8H3
InChIKeyWAWMCFGBWCOOPL-UHFFFAOYSA-N
MW286.57 g/mol
LogP6.46
Rot. Bonds7

About 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol

2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol (PubChem CID 3455375) has the molecular formula C18H38S and a molecular weight of 286.57 g/mol. Its IUPAC name is 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol.

Molecular Properties

Compound Name2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol
PubChem CID3455375
Molecular FormulaC18H38S
Molecular Weight286.57 g/mol
Exact Mass286.27
IUPAC Name2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol
SMILESCC(CCC(CS)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C18H38S/c1-14(11-17(3,4)5)9-10-16(13-19)15(2)12-18(6,7)8/h14-16,19H,9-13H2,1-8H3
InChIKeyWAWMCFGBWCOOPL-UHFFFAOYSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.57
LogP ≤ 56.46
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

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CID 117452
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CID 22748462
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3,7,11,15-Tetramethylhexadecane-1-thiol
CID 18533805
3,7,11-Trimethyldodecane-1-thiol
CID 87847449
2,2-Dipentadecyl-1,3-propanedithiol
CID 100965464
Farnesylthiol
CID 129660660
2,2-Dipropylheptane-1-thiol
CID 20254013
14-Methylpentadecane-1-thiol
CID 22400967
2-Ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol
CID 168880918
2-Ethyl-4-fluoro-5-methyl-2-propylhexane-1-thiol
CID 168881137
(3R,7R)-3,7,11-trimethyldodecane-1-thiol
CID 105539875

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol?
The IUPAC name of 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol (CID 3455375) is 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol.
What is the SMILES notation for 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol?
The canonical SMILES for 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol is CC(CCC(CS)C(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol?
The InChIKey is WAWMCFGBWCOOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38S/c1-14(11-17(3,4)5)9-10-16(13-19)15(2)12-18(6,7)8/h14-16,19H,9-13H2,1-8H3.
What are the key properties of 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol?
2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol has a molecular weight of 286.57 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol is sourced from PubChem (CID 3455375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).