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

C9H15F2NO2S — CID 103774505

IUPACN-(3,3-difluoro-2-hydroxypropyl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NCC(O)C(F)F)CCCS1
InChIInChI=1S/C9H15F2NO2S/c1-9(3-2-4-15-9)8(14)12-5-6(13)7(10)11/h6-7,13H,2-5H2,1H3,(H,12,14)
InChIKeyXSNXNRMBVDIHDD-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.01
Rot. Bonds4

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

N-(3,3-difluoro-2-hydroxypropyl)-2-methylthiolane-2-carboxamide (PubChem CID 103774505) has the molecular formula C9H15F2NO2S and a molecular weight of 239.29 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)-2-methylthiolane-2-carboxamide
PubChem CID103774505
Molecular FormulaC9H15F2NO2S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NCC(O)C(F)F)CCCS1
InChIInChI=1S/C9H15F2NO2S/c1-9(3-2-4-15-9)8(14)12-5-6(13)7(10)11/h6-7,13H,2-5H2,1H3,(H,12,14)
InChIKeyXSNXNRMBVDIHDD-UHFFFAOYSA-N
XLogP1.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-(3,3-difluoro-2-hydroxypropyl)-2-(thian-4-yl)acetamide
CID 103769710
N-(3,3-difluoro-2-hydroxypropyl)thiolane-2-carboxamide
CID 103770159
N-(3,3-difluoro-2-hydroxypropyl)thiolane-3-carboxamide
CID 103770166
2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide
CID 103773769
N-(3,3,3-trifluoro-2-hydroxypropyl)thiane-2-carboxamide
CID 104180360
N-(3,3-difluoro-2-hydroxypropyl)thiane-2-carboxamide
CID 104180414
N-(2,2-difluoro-3-hydroxypropyl)thiolane-2-carboxamide
CID 104858099
N-(2,2-difluoro-3-hydroxypropyl)-2-methylthiolane-2-carboxamide
CID 104858173

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-2-methylthiolane-2-carboxamide (CID 103774505) is N-(3,3-difluoro-2-hydroxypropyl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-2-methylthiolane-2-carboxamide is CC1(C(=O)NCC(O)C(F)F)CCCS1.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-2-methylthiolane-2-carboxamide?
The InChIKey is XSNXNRMBVDIHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2S/c1-9(3-2-4-15-9)8(14)12-5-6(13)7(10)11/h6-7,13H,2-5H2,1H3,(H,12,14).
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)-2-methylthiolane-2-carboxamide?
N-(3,3-difluoro-2-hydroxypropyl)-2-methylthiolane-2-carboxamide has a molecular weight of 239.29 g/mol, XLogP of 1.01, 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)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 103774505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).