4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol

C8H16F3NOS — CID 116504833

IUPAC4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol
SMILESCCSCCC(CO)NCC(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-2-14-4-3-7(5-13)12-6-8(9,10)11/h7,12-13H,2-6H2,1H3
InChIKeyKTJPUDFLEUFAEB-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.64
Rot. Bonds7

About 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol

4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol (PubChem CID 116504833) has the molecular formula C8H16F3NOS and a molecular weight of 231.28 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol.

Molecular Properties

Compound Name4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol
PubChem CID116504833
Molecular FormulaC8H16F3NOS
Molecular Weight231.28 g/mol
Exact Mass231.09
IUPAC Name4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol
SMILESCCSCCC(CO)NCC(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-2-14-4-3-7(5-13)12-6-8(9,10)11/h7,12-13H,2-6H2,1H3
InChIKeyKTJPUDFLEUFAEB-UHFFFAOYSA-N
XLogP1.64
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.64
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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Related Compounds

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CID 166930499
4-Methylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol
CID 61044752
3-(3-Amino-1,1,1-trifluorobutan-2-yl)sulfanylbutan-1-ol
CID 66136959
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1,1-Difluoro-3-[(2-methylthiolan-3-yl)amino]propan-2-ol
CID 102672468
2,2-Difluoro-3-[(2-methylthiolan-3-yl)amino]propan-1-ol
CID 102673317
5-Methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentan-1-ol
CID 103090139
3-(3-Ethylsulfanylpropylamino)-1,1,1-trifluoropropan-2-ol
CID 104080402
3-(3-Ethylsulfanylpropylamino)-1,1-difluoropropan-2-ol
CID 104179897
3-(3-Ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol
CID 104862608
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CID 104924803

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol?
The IUPAC name of 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol (CID 116504833) is 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol.
What is the SMILES notation for 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol?
The canonical SMILES for 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol is CCSCCC(CO)NCC(F)(F)F.
What is the InChIKey of 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol?
The InChIKey is KTJPUDFLEUFAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NOS/c1-2-14-4-3-7(5-13)12-6-8(9,10)11/h7,12-13H,2-6H2,1H3.
What are the key properties of 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol?
4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol has a molecular weight of 231.28 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol is sourced from PubChem (CID 116504833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).