3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide

C8H13F2NOS — CID 142294704

IUPAC3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide
SMILESCNC(=O)CCSCC1CC1(F)F
InChIInChI=1S/C8H13F2NOS/c1-11-7(12)2-3-13-5-6-4-8(6,9)10/h6H,2-5H2,1H3,(H,11,12)
InChIKeyORBQDJPWPOLXDB-UHFFFAOYSA-N
MW209.26 g/mol
LogP1.51
Rot. Bonds5

About 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide

3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide (PubChem CID 142294704) has the molecular formula C8H13F2NOS and a molecular weight of 209.26 g/mol. Its IUPAC name is 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide
PubChem CID142294704
Molecular FormulaC8H13F2NOS
Molecular Weight209.26 g/mol
Exact Mass209.07
IUPAC Name3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide
SMILESCNC(=O)CCSCC1CC1(F)F
InChIInChI=1S/C8H13F2NOS/c1-11-7(12)2-3-13-5-6-4-8(6,9)10/h6H,2-5H2,1H3,(H,11,12)
InChIKeyORBQDJPWPOLXDB-UHFFFAOYSA-N
XLogP1.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 51.51
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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Related Compounds

2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide
CID 21026487
N-(2,2-dimethylpropyl)-2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoropropanamide
CID 58263712
N-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide
CID 88902638
N-ethyl-2-(ethylsulfanylmethyl)-3,3,3-trifluoropropanamide
CID 90338985
3-ethylsulfanyl-2-fluoro-N-methylpropanamide
CID 90339086
N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 118025117
N-methyl-3-(trifluoromethylsulfanyl)propanamide
CID 130427127
3-[(2-fluoro-2-methylcyclopropyl)methylsulfanyl]-N-methylpropanamide
CID 134298581
3-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-methylpropanamide
CID 134298582
N-ethyl-3-[(2-fluoro-2-methylcyclopropyl)methylsulfanyl]propanamide
CID 134298583
3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide
CID 134298734
ethane;N-ethyl-2-(ethylsulfanylmethyl)-3,3,3-trifluoropropanamide
CID 144157008

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide?
The IUPAC name of 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide (CID 142294704) is 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide.
What is the SMILES notation for 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide?
The canonical SMILES for 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide is CNC(=O)CCSCC1CC1(F)F.
What is the InChIKey of 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide?
The InChIKey is ORBQDJPWPOLXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NOS/c1-11-7(12)2-3-13-5-6-4-8(6,9)10/h6H,2-5H2,1H3,(H,11,12).
What are the key properties of 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide?
3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide has a molecular weight of 209.26 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide is sourced from PubChem (CID 142294704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).