[2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine

C16H29F6NOS — CID 130445993

IUPAC[2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine
SMILESCC(C)C(C(F)(F)F)(C(F)(F)F)C(C)(C)CCOC(C)(C)CSCN
InChIInChI=1S/C16H29F6NOS/c1-11(2)14(15(17,18)19,16(20,21)22)12(3,4)7-8-24-13(5,6)9-25-10-23/h11H,7-10,23H2,1-6H3
InChIKeyGOMGLZLOBZQAET-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.61
Rot. Bonds9

About [2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine

[2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine (PubChem CID 130445993) has the molecular formula C16H29F6NOS and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine.

Molecular Properties

Compound Name[2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine
PubChem CID130445993
Molecular FormulaC16H29F6NOS
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine
SMILESCC(C)C(C(F)(F)F)(C(F)(F)F)C(C)(C)CCOC(C)(C)CSCN
InChIInChI=1S/C16H29F6NOS/c1-11(2)14(15(17,18)19,16(20,21)22)12(3,4)7-8-24-13(5,6)9-25-10-23/h11H,7-10,23H2,1-6H3
InChIKeyGOMGLZLOBZQAET-UHFFFAOYSA-N
XLogP5.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine?
The IUPAC name of [2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine (CID 130445993) is [2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine.
What is the SMILES notation for [2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine?
The canonical SMILES for [2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine is CC(C)C(C(F)(F)F)(C(F)(F)F)C(C)(C)CCOC(C)(C)CSCN.
What is the InChIKey of [2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine?
The InChIKey is GOMGLZLOBZQAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F6NOS/c1-11(2)14(15(17,18)19,16(20,21)22)12(3,4)7-8-24-13(5,6)9-25-10-23/h11H,7-10,23H2,1-6H3.
What are the key properties of [2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine?
[2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine has a molecular weight of 397.47 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine is sourced from PubChem (CID 130445993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).