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

C8H13F2NO2S — CID 103770166

IUPACN-(3,3-difluoro-2-hydroxypropyl)thiolane-3-carboxamide
SMILESO=C(NCC(O)C(F)F)C1CCSC1
InChIInChI=1S/C8H13F2NO2S/c9-7(10)6(12)3-11-8(13)5-1-2-14-4-5/h5-7,12H,1-4H2,(H,11,13)
InChIKeyURFLMKOLPWPXBD-UHFFFAOYSA-N
MW225.26 g/mol
LogP0.48
Rot. Bonds4

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

N-(3,3-difluoro-2-hydroxypropyl)thiolane-3-carboxamide (PubChem CID 103770166) has the molecular formula C8H13F2NO2S and a molecular weight of 225.26 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)thiolane-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)thiolane-3-carboxamide
PubChem CID103770166
Molecular FormulaC8H13F2NO2S
Molecular Weight225.26 g/mol
Exact Mass225.06
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)thiolane-3-carboxamide
SMILESO=C(NCC(O)C(F)F)C1CCSC1
InChIInChI=1S/C8H13F2NO2S/c9-7(10)6(12)3-11-8(13)5-1-2-14-4-5/h5-7,12H,1-4H2,(H,11,13)
InChIKeyURFLMKOLPWPXBD-UHFFFAOYSA-N
XLogP0.48
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 ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride
CID 161238307
1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide
CID 103723007
2-(1,1-dioxothiolan-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103723120
N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide
CID 103726156
2-(thian-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103769310
N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide
CID 103769312
3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3-difluoro-2-hydroxypropyl)propanamide
CID 103769666
N-(3,3-difluoro-2-hydroxypropyl)-2-(thian-4-yl)acetamide
CID 103769710
N-(3,3-difluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide
CID 103769878
N-(3,3-difluoro-2-hydroxypropyl)thiolane-2-carboxamide
CID 103770159
2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide
CID 103773769
N-(3,3-difluoro-2-hydroxypropyl)-2-methylthiolane-2-carboxamide
CID 103774505

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)thiolane-3-carboxamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)thiolane-3-carboxamide (CID 103770166) is N-(3,3-difluoro-2-hydroxypropyl)thiolane-3-carboxamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)thiolane-3-carboxamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)thiolane-3-carboxamide is O=C(NCC(O)C(F)F)C1CCSC1.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)thiolane-3-carboxamide?
The InChIKey is URFLMKOLPWPXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2S/c9-7(10)6(12)3-11-8(13)5-1-2-14-4-5/h5-7,12H,1-4H2,(H,11,13).
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)thiolane-3-carboxamide?
N-(3,3-difluoro-2-hydroxypropyl)thiolane-3-carboxamide has a molecular weight of 225.26 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-2-hydroxypropyl)thiolane-3-carboxamide is sourced from PubChem (CID 103770166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).