2-methylsulfanyl-3-(4,4,4-trifluorobutylamino)butan-1-ol

C9H18F3NOS — CID 106160625

IUPAC2-methylsulfanyl-3-(4,4,4-trifluorobutylamino)butan-1-ol
SMILESCSC(CO)C(C)NCCCC(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-7(8(6-14)15-2)13-5-3-4-9(10,11)12/h7-8,13-14H,3-6H2,1-2H3
InChIKeyDSFUQYXSTKMPJF-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.03
Rot. Bonds7

About 2-methylsulfanyl-3-(4,4,4-trifluorobutylamino)butan-1-ol

2-methylsulfanyl-3-(4,4,4-trifluorobutylamino)butan-1-ol (PubChem CID 106160625) has the molecular formula C9H18F3NOS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-methylsulfanyl-3-(4,4,4-trifluorobutylamino)butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-(4,4,4-trifluorobutylamino)butan-1-ol
PubChem CID106160625
Molecular FormulaC9H18F3NOS
Molecular Weight245.31 g/mol
Exact Mass245.11
IUPAC Name2-methylsulfanyl-3-(4,4,4-trifluorobutylamino)butan-1-ol
SMILESCSC(CO)C(C)NCCCC(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-7(8(6-14)15-2)13-5-3-4-9(10,11)12/h7-8,13-14H,3-6H2,1-2H3
InChIKeyDSFUQYXSTKMPJF-UHFFFAOYSA-N
XLogP2.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-(4,4,4-trifluorobutylamino)butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-(4,4,4-trifluorobutylamino)butan-1-ol (CID 106160625) is 2-methylsulfanyl-3-(4,4,4-trifluorobutylamino)butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-(4,4,4-trifluorobutylamino)butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-(4,4,4-trifluorobutylamino)butan-1-ol is CSC(CO)C(C)NCCCC(F)(F)F.
What is the InChIKey of 2-methylsulfanyl-3-(4,4,4-trifluorobutylamino)butan-1-ol?
The InChIKey is DSFUQYXSTKMPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NOS/c1-7(8(6-14)15-2)13-5-3-4-9(10,11)12/h7-8,13-14H,3-6H2,1-2H3.
What are the key properties of 2-methylsulfanyl-3-(4,4,4-trifluorobutylamino)butan-1-ol?
2-methylsulfanyl-3-(4,4,4-trifluorobutylamino)butan-1-ol has a molecular weight of 245.31 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-(4,4,4-trifluorobutylamino)butan-1-ol is sourced from PubChem (CID 106160625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).