2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol

C10H10F13NOS — CID 139594496

IUPAC2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol
SMILESCN(C)CC(O)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F13NOS/c1-24(2)3-4(25)26-10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h4,25H,3H2,1-2H3
InChIKeyCDEMSYIHYQLSHQ-UHFFFAOYSA-N
MW439.24 g/mol
LogP4.30
Rot. Bonds8

About 2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol

2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol (PubChem CID 139594496) has the molecular formula C10H10F13NOS and a molecular weight of 439.24 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol.

Molecular Properties

Compound Name2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol
PubChem CID139594496
Molecular FormulaC10H10F13NOS
Molecular Weight439.24 g/mol
Exact Mass439.03
IUPAC Name2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol
SMILESCN(C)CC(O)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F13NOS/c1-24(2)3-4(25)26-10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h4,25H,3H2,1-2H3
InChIKeyCDEMSYIHYQLSHQ-UHFFFAOYSA-N
XLogP4.30
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.24
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol?
The IUPAC name of 2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol (CID 139594496) is 2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol.
What is the SMILES notation for 2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol?
The canonical SMILES for 2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol is CN(C)CC(O)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol?
The InChIKey is CDEMSYIHYQLSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F13NOS/c1-24(2)3-4(25)26-10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h4,25H,3H2,1-2H3.
What are the key properties of 2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol?
2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol has a molecular weight of 439.24 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanol is sourced from PubChem (CID 139594496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).