N-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide

C8H13F2NO2S — CID 104858099

IUPACN-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide
SMILESO=C(NCC(F)(F)CO)C1CCCS1
InChIInChI=1S/C8H13F2NO2S/c9-8(10,5-12)4-11-7(13)6-2-1-3-14-6/h6,12H,1-5H2,(H,11,13)
InChIKeySHIXFJKRTYSKMQ-UHFFFAOYSA-N
MW225.26 g/mol
LogP0.63
Rot. Bonds4

About N-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide

N-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide (PubChem CID 104858099) has the molecular formula C8H13F2NO2S and a molecular weight of 225.26 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide
PubChem CID104858099
Molecular FormulaC8H13F2NO2S
Molecular Weight225.26 g/mol
Exact Mass225.06
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide
SMILESO=C(NCC(F)(F)CO)C1CCCS1
InChIInChI=1S/C8H13F2NO2S/c9-8(10,5-12)4-11-7(13)6-2-1-3-14-6/h6,12H,1-5H2,(H,11,13)
InChIKeySHIXFJKRTYSKMQ-UHFFFAOYSA-N
XLogP0.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide (CID 104858099) is N-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide is O=C(NCC(F)(F)CO)C1CCCS1.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide?
The InChIKey is SHIXFJKRTYSKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2S/c9-8(10,5-12)4-11-7(13)6-2-1-3-14-6/h6,12H,1-5H2,(H,11,13).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide?
N-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide has a molecular weight of 225.26 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide is sourced from PubChem (CID 104858099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).