1-[2,2,4,4,6,6-hexamethyl-3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethanethiol

C17H37N3S — CID 155121856

IUPAC1-[2,2,4,4,6,6-hexamethyl-3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethanethiol
SMILESCC(C)N1C(C)(C)N(C(C)C)C(C)(C)N(C(C)S)C1(C)C
InChIInChI=1S/C17H37N3S/c1-12(2)18-15(6,7)19(13(3)4)17(10,11)20(14(5)21)16(18,8)9/h12-14,21H,1-11H3
InChIKeyOLNOQLWDRXVWBV-UHFFFAOYSA-N
MW315.57 g/mol
LogP4.21
Rot. Bonds3

About 1-[2,2,4,4,6,6-hexamethyl-3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethanethiol

1-[2,2,4,4,6,6-hexamethyl-3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethanethiol (PubChem CID 155121856) has the molecular formula C17H37N3S and a molecular weight of 315.57 g/mol. Its IUPAC name is 1-[2,2,4,4,6,6-hexamethyl-3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethanethiol.

Molecular Properties

Compound Name1-[2,2,4,4,6,6-hexamethyl-3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethanethiol
PubChem CID155121856
Molecular FormulaC17H37N3S
Molecular Weight315.57 g/mol
Exact Mass315.27
IUPAC Name1-[2,2,4,4,6,6-hexamethyl-3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethanethiol
SMILESCC(C)N1C(C)(C)N(C(C)C)C(C)(C)N(C(C)S)C1(C)C
InChIInChI=1S/C17H37N3S/c1-12(2)18-15(6,7)19(13(3)4)17(10,11)20(14(5)21)16(18,8)9/h12-14,21H,1-11H3
InChIKeyOLNOQLWDRXVWBV-UHFFFAOYSA-N
XLogP4.21
TPSA9.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2,4,4,6,6-hexamethyl-3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethanethiol?
The IUPAC name of 1-[2,2,4,4,6,6-hexamethyl-3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethanethiol (CID 155121856) is 1-[2,2,4,4,6,6-hexamethyl-3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethanethiol.
What is the SMILES notation for 1-[2,2,4,4,6,6-hexamethyl-3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethanethiol?
The canonical SMILES for 1-[2,2,4,4,6,6-hexamethyl-3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethanethiol is CC(C)N1C(C)(C)N(C(C)C)C(C)(C)N(C(C)S)C1(C)C.
What is the InChIKey of 1-[2,2,4,4,6,6-hexamethyl-3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethanethiol?
The InChIKey is OLNOQLWDRXVWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3S/c1-12(2)18-15(6,7)19(13(3)4)17(10,11)20(14(5)21)16(18,8)9/h12-14,21H,1-11H3.
What are the key properties of 1-[2,2,4,4,6,6-hexamethyl-3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethanethiol?
1-[2,2,4,4,6,6-hexamethyl-3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethanethiol has a molecular weight of 315.57 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2,4,4,6,6-hexamethyl-3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethanethiol is sourced from PubChem (CID 155121856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).