2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide

C9H13F4NOS — CID 103733806

IUPAC2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide
SMILESO=C(NCC1CCSCC1)C(F)(F)C(F)F
InChIInChI=1S/C9H13F4NOS/c10-7(11)9(12,13)8(15)14-5-6-1-3-16-4-2-6/h6-7H,1-5H2,(H,14,15)
InChIKeyRVPMMTOLVSQLHK-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.15
Rot. Bonds4

About 2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide

2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide (PubChem CID 103733806) has the molecular formula C9H13F4NOS and a molecular weight of 259.27 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide
PubChem CID103733806
Molecular FormulaC9H13F4NOS
Molecular Weight259.27 g/mol
Exact Mass259.07
IUPAC Name2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide
SMILESO=C(NCC1CCSCC1)C(F)(F)C(F)F
InChIInChI=1S/C9H13F4NOS/c10-7(11)9(12,13)8(15)14-5-6-1-3-16-4-2-6/h6-7H,1-5H2,(H,14,15)
InChIKeyRVPMMTOLVSQLHK-UHFFFAOYSA-N
XLogP2.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(ethylsulfanylmethyl)-3,3,3-trifluoropropanamide
CID 90338985
2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
CID 71983925
2,2,2-trifluoro-N-(thian-2-ylmethyl)acetamide
CID 80612943
(2R)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
CID 95933849
(2S)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
CID 95933850
2,2-difluoro-N-(thian-2-ylmethyl)acetamide
CID 103515852
2,2-difluoro-N-(thian-4-ylmethyl)acetamide
CID 103516063
N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide
CID 103630028
2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide
CID 103733422
2,2,3,3-tetrafluoro-N-(2-methyl-3-methylsulfanylpropyl)propanamide
CID 103733740
2,2,3,3-tetrafluoro-N-(thian-3-yl)propanamide
CID 103734189
N-(1,4-dithian-2-ylmethyl)-2,2,3,3-tetrafluoropropanamide
CID 103747301

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide?
The IUPAC name of 2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide (CID 103733806) is 2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide.
What is the SMILES notation for 2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide?
The canonical SMILES for 2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide is O=C(NCC1CCSCC1)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide?
The InChIKey is RVPMMTOLVSQLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4NOS/c10-7(11)9(12,13)8(15)14-5-6-1-3-16-4-2-6/h6-7H,1-5H2,(H,14,15).
What are the key properties of 2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide?
2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide has a molecular weight of 259.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide is sourced from PubChem (CID 103733806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).