N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide

C9H15F2NO4S — CID 104921175

IUPACN-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(NCC(F)(F)CO)C1CCCCS1(=O)=O
InChIInChI=1S/C9H15F2NO4S/c10-9(11,6-13)5-12-8(14)7-3-1-2-4-17(7,15)16/h7,13H,1-6H2,(H,12,14)
InChIKeyCELGKTWXTPGULW-UHFFFAOYSA-N
MW271.29 g/mol
LogP-0.30
Rot. Bonds4

About N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide

N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104921175) has the molecular formula C9H15F2NO4S and a molecular weight of 271.29 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104921175
Molecular FormulaC9H15F2NO4S
Molecular Weight271.29 g/mol
Exact Mass271.07
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(NCC(F)(F)CO)C1CCCCS1(=O)=O
InChIInChI=1S/C9H15F2NO4S/c10-9(11,6-13)5-12-8(14)7-3-1-2-4-17(7,15)16/h7,13H,1-6H2,(H,12,14)
InChIKeyCELGKTWXTPGULW-UHFFFAOYSA-N
XLogP-0.30
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-methylpropyl)-1,1-dioxothiane-2-carboxamide
CID 104520827
N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide
CID 106843204
N-(2,2-difluoro-3-hydroxypropyl)cyclohexanecarboxamide
CID 104858285
N-(2,2-difluoro-3-hydroxypropyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 104857980
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400
N-[[2-(hydroxymethyl)cyclopentyl]methyl]-1,1-dioxothiane-2-carboxamide
CID 104520487
N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide
CID 104520193
N-[(2-aminocyclopentyl)methyl]-1,1-dioxothiane-2-carboxamide
CID 104522509
N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide
CID 104521751
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide
CID 104520201
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide
CID 104920511
N-(3-cyanopropyl)-1,1-dioxothiane-2-carboxamide
CID 104519274

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide (CID 104921175) is N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide is O=C(NCC(F)(F)CO)C1CCCCS1(=O)=O.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is CELGKTWXTPGULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO4S/c10-9(11,6-13)5-12-8(14)7-3-1-2-4-17(7,15)16/h7,13H,1-6H2,(H,12,14).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide?
N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 271.29 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104921175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).