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

C8H13F2NO4S — CID 103769878

IUPACN-(3,3-difluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCC(O)C(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13F2NO4S/c9-7(10)6(12)3-11-8(13)5-1-2-16(14,15)4-5/h5-7,12H,1-4H2,(H,11,13)
InChIKeyCDTNZRDIKKUFKR-UHFFFAOYSA-N
MW257.26 g/mol
LogP-0.84
Rot. Bonds4

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

N-(3,3-difluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 103769878) has the molecular formula C8H13F2NO4S and a molecular weight of 257.26 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID103769878
Molecular FormulaC8H13F2NO4S
Molecular Weight257.26 g/mol
Exact Mass257.05
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCC(O)C(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13F2NO4S/c9-7(10)6(12)3-11-8(13)5-1-2-16(14,15)4-5/h5-7,12H,1-4H2,(H,11,13)
InChIKeyCDTNZRDIKKUFKR-UHFFFAOYSA-N
XLogP-0.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide (CID 103769878) is N-(3,3-difluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide is O=C(NCC(O)C(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is CDTNZRDIKKUFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO4S/c9-7(10)6(12)3-11-8(13)5-1-2-16(14,15)4-5/h5-7,12H,1-4H2,(H,11,13).
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide?
N-(3,3-difluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 257.26 g/mol, XLogP of -0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 103769878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).