3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine

C6H12F3NOS — CID 82712078

IUPAC3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCSCCCNOCC(F)(F)F
InChIInChI=1S/C6H12F3NOS/c1-12-4-2-3-10-11-5-6(7,8)9/h10H,2-5H2,1H3
InChIKeyWAAHUTJSYUQCGJ-UHFFFAOYSA-N
MW203.23 g/mol
LogP1.82
Rot. Bonds6

About 3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine

3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 82712078) has the molecular formula C6H12F3NOS and a molecular weight of 203.23 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID82712078
Molecular FormulaC6H12F3NOS
Molecular Weight203.23 g/mol
Exact Mass203.06
IUPAC Name3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCSCCCNOCC(F)(F)F
InChIInChI=1S/C6H12F3NOS/c1-12-4-2-3-10-11-5-6(7,8)9/h10H,2-5H2,1H3
InChIKeyWAAHUTJSYUQCGJ-UHFFFAOYSA-N
XLogP1.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3,3-Trifluoro-2-(2-methoxyethylsulfanyl)propan-1-amine
CID 43753046
4,4,4-Trifluoro-3-(2-methoxyethylsulfanyl)butan-1-amine
CID 43753388
3,3,3-Trifluoro-2-(3-methoxypropylsulfanyl)propan-1-amine
CID 63855720
3-[2-(Trifluoromethoxy)ethylsulfanyl]propan-1-amine
CID 66217343
2-[2-(Trifluoromethoxy)ethylsulfanyl]propan-1-amine
CID 66219095
3-[2-(Trifluoromethoxy)ethylsulfanyl]butan-1-amine
CID 66228373
N-(2,2,2-trifluoroethoxy)thiolan-3-amine
CID 82712059
3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine
CID 82721753
4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine
CID 103088300
2-(2,2,2-Trifluoroethoxymethylsulfanyl)propan-1-amine
CID 106705087
1-(2,2,2-Trifluoroethoxymethylsulfanyl)propan-2-amine
CID 106705088
3-(2,2,2-Trifluoroethoxymethylsulfanyl)propan-1-amine
CID 106705089

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine (CID 82712078) is 3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine is CSCCCNOCC(F)(F)F.
What is the InChIKey of 3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is WAAHUTJSYUQCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NOS/c1-12-4-2-3-10-11-5-6(7,8)9/h10H,2-5H2,1H3.
What are the key properties of 3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine?
3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 203.23 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 82712078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).