2-butylsulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide

C9H17F2NO2S — CID 104857117

IUPAC2-butylsulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide
SMILESCCCCSCC(=O)NCC(F)(F)CO
InChIInChI=1S/C9H17F2NO2S/c1-2-3-4-15-5-8(14)12-6-9(10,11)7-13/h13H,2-7H2,1H3,(H,12,14)
InChIKeyBCQPOSSQWAMBOE-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.26
Rot. Bonds8

About 2-butylsulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide

2-butylsulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide (PubChem CID 104857117) has the molecular formula C9H17F2NO2S and a molecular weight of 241.30 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide
PubChem CID104857117
Molecular FormulaC9H17F2NO2S
Molecular Weight241.30 g/mol
Exact Mass241.09
IUPAC Name2-butylsulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide
SMILESCCCCSCC(=O)NCC(F)(F)CO
InChIInChI=1S/C9H17F2NO2S/c1-2-3-4-15-5-8(14)12-6-9(10,11)7-13/h13H,2-7H2,1H3,(H,12,14)
InChIKeyBCQPOSSQWAMBOE-UHFFFAOYSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.26
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

S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate
CID 59907762
2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]acetamide
CID 141666960
2-(2-hydroxyethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 43392461
2-(4-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 65418381
2-(3-hydroxy-2-methylpropyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 65821499
2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 66127206
4,4,4-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)butanamide
CID 71914582
3-ethylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide
CID 78896721
2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 78896820
2-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 86929052
4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide
CID 97068881
4,4,4-trifluoro-N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide
CID 97068882

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide?
The IUPAC name of 2-butylsulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide (CID 104857117) is 2-butylsulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide.
What is the SMILES notation for 2-butylsulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide?
The canonical SMILES for 2-butylsulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide is CCCCSCC(=O)NCC(F)(F)CO.
What is the InChIKey of 2-butylsulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide?
The InChIKey is BCQPOSSQWAMBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO2S/c1-2-3-4-15-5-8(14)12-6-9(10,11)7-13/h13H,2-7H2,1H3,(H,12,14).
What are the key properties of 2-butylsulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide?
2-butylsulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide has a molecular weight of 241.30 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide is sourced from PubChem (CID 104857117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).