3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol

C24H50O3S — CID 150305837

IUPAC3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol
SMILESCCCCCCCCC(CCS)C(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C24H50O3S/c1-11-12-13-14-15-16-17-20(18-19-28)24(25-21(2,3)4,26-22(5,6)7)27-23(8,9)10/h20,28H,11-19H2,1-10H3
InChIKeyGKOMHYKNAMXGME-UHFFFAOYSA-N
MW418.73 g/mol
LogP7.77
Rot. Bonds13

About 3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol

3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol (PubChem CID 150305837) has the molecular formula C24H50O3S and a molecular weight of 418.73 g/mol. Its IUPAC name is 3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol.

Molecular Properties

Compound Name3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol
PubChem CID150305837
Molecular FormulaC24H50O3S
Molecular Weight418.73 g/mol
Exact Mass418.35
IUPAC Name3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol
SMILESCCCCCCCCC(CCS)C(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C24H50O3S/c1-11-12-13-14-15-16-17-20(18-19-28)24(25-21(2,3)4,26-22(5,6)7)27-23(8,9)10/h20,28H,11-19H2,1-10H3
InChIKeyGKOMHYKNAMXGME-UHFFFAOYSA-N
XLogP7.77
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.73
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane
CID 150125068
1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane
CID 150019629
3-(trichloromethyl)undecane-1-thiol
CID 150544177
4-[tris(methylperoxy)methyl]dodecane-1-thiol
CID 151191840
4-tert-butyldecane-1-thiol
CID 88900785
6-(trimethoxymethyl)tridecane
CID 151806345
3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol
CID 150466211
2-methyl-2-[(2-methylpropan-2-yl)oxy]propane;undecane
CID 174934900
(2-methyl-3-octylundecan-2-yl)oxyalumane
CID 173044402
9-tert-butylhenicosane
CID 150708915
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630

Frequently Asked Questions

What is the IUPAC name of 3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol?
The IUPAC name of 3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol (CID 150305837) is 3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol.
What is the SMILES notation for 3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol?
The canonical SMILES for 3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol is CCCCCCCCC(CCS)C(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of 3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol?
The InChIKey is GKOMHYKNAMXGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O3S/c1-11-12-13-14-15-16-17-20(18-19-28)24(25-21(2,3)4,26-22(5,6)7)27-23(8,9)10/h20,28H,11-19H2,1-10H3.
What are the key properties of 3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol?
3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol has a molecular weight of 418.73 g/mol, XLogP of 7.77, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol is sourced from PubChem (CID 150305837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).