3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide

C9H17F2NOS — CID 145160117

IUPAC3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide
SMILESCCNC(=O)CCSCCC(C)(F)F
InChIInChI=1S/C9H17F2NOS/c1-3-12-8(13)4-6-14-7-5-9(2,10)11/h3-7H2,1-2H3,(H,12,13)
InChIKeyLZAYKQLLYUOYBP-UHFFFAOYSA-N
MW225.30 g/mol
LogP2.29
Rot. Bonds7

About 3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide

3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide (PubChem CID 145160117) has the molecular formula C9H17F2NOS and a molecular weight of 225.30 g/mol. Its IUPAC name is 3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide.

Molecular Properties

Compound Name3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide
PubChem CID145160117
Molecular FormulaC9H17F2NOS
Molecular Weight225.30 g/mol
Exact Mass225.10
IUPAC Name3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide
SMILESCCNC(=O)CCSCCC(C)(F)F
InChIInChI=1S/C9H17F2NOS/c1-3-12-8(13)4-6-14-7-5-9(2,10)11/h3-7H2,1-2H3,(H,12,13)
InChIKeyLZAYKQLLYUOYBP-UHFFFAOYSA-N
XLogP2.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide?
The IUPAC name of 3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide (CID 145160117) is 3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide.
What is the SMILES notation for 3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide?
The canonical SMILES for 3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide is CCNC(=O)CCSCCC(C)(F)F.
What is the InChIKey of 3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide?
The InChIKey is LZAYKQLLYUOYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NOS/c1-3-12-8(13)4-6-14-7-5-9(2,10)11/h3-7H2,1-2H3,(H,12,13).
What are the key properties of 3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide?
3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide has a molecular weight of 225.30 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide is sourced from PubChem (CID 145160117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).