3-[(1,1-dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol

C8H15F2NO3S — CID 103914356

IUPAC3-[(1,1-dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol
SMILESO=S1(=O)CCCC(NCC(O)C(F)F)C1
InChIInChI=1S/C8H15F2NO3S/c9-8(10)7(12)4-11-6-2-1-3-15(13,14)5-6/h6-8,11-12H,1-5H2
InChIKeyRKVNMHBKWQZAJF-UHFFFAOYSA-N
MW243.27 g/mol
LogP-0.22
Rot. Bonds4

About 3-[(1,1-dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol

3-[(1,1-dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol (PubChem CID 103914356) has the molecular formula C8H15F2NO3S and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[(1,1-dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol
PubChem CID103914356
Molecular FormulaC8H15F2NO3S
Molecular Weight243.27 g/mol
Exact Mass243.07
IUPAC Name3-[(1,1-dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol
SMILESO=S1(=O)CCCC(NCC(O)C(F)F)C1
InChIInChI=1S/C8H15F2NO3S/c9-8(10)7(12)4-11-6-2-1-3-15(13,14)5-6/h6-8,11-12H,1-5H2
InChIKeyRKVNMHBKWQZAJF-UHFFFAOYSA-N
XLogP-0.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 75511749
4-((2-Hydroxypropyl)amino)tetrahydro-2H-thiopyran 1,1-dioxide
CID 43511752
2-({3-[(3,3,3-Trifluoropropyl)sulphonyl]propyl}amino)ethanol
CID 86696813
2-[4-(4,4,4-Trifluorobutylsulfonyl)butylamino]ethanol
CID 86696835
(2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol
CID 86696837
(2R)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol
CID 86696838
2-[3-(4,4,4-Trifluorobutylsulfonyl)propylamino]ethanol
CID 86696839
2-({3-[(4,4,5,5,5-Pentafluoropentyl)sulphonyl]propyl}amino)ethanol
CID 86696865
1-[4-(4,4,4-Trifluorobutylsulfonyl)butylamino]propan-2-ol
CID 88547182
1-[3-(3,3,3-Trifluoropropylsulfonyl)propylamino]butan-2-ol
CID 123736657
1,1-Dioxo-4-(2,2,2-trifluoroethylamino)thiolan-3-ol
CID 60665999
1,1-Dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol
CID 63226280

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[(1,1-dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol (CID 103914356) is 3-[(1,1-dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[(1,1-dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[(1,1-dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol is O=S1(=O)CCCC(NCC(O)C(F)F)C1.
What is the InChIKey of 3-[(1,1-dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol?
The InChIKey is RKVNMHBKWQZAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO3S/c9-8(10)7(12)4-11-6-2-1-3-15(13,14)5-6/h6-8,11-12H,1-5H2.
What are the key properties of 3-[(1,1-dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol?
3-[(1,1-dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol has a molecular weight of 243.27 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 103914356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).