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

C8H15F2NO3S — CID 104860393

IUPAC3-[(1,1-dioxothian-3-yl)amino]-2,2-difluoropropan-1-ol
SMILESO=S1(=O)CCCC(NCC(F)(F)CO)C1
InChIInChI=1S/C8H15F2NO3S/c9-8(10,6-12)5-11-7-2-1-3-15(13,14)4-7/h7,11-12H,1-6H2
InChIKeyDCXLBPYOCDFDPF-UHFFFAOYSA-N
MW243.27 g/mol
LogP-0.22
Rot. Bonds4

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

3-[(1,1-dioxothian-3-yl)amino]-2,2-difluoropropan-1-ol (PubChem CID 104860393) 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]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(1,1-dioxothian-3-yl)amino]-2,2-difluoropropan-1-ol
PubChem CID104860393
Molecular FormulaC8H15F2NO3S
Molecular Weight243.27 g/mol
Exact Mass243.07
IUPAC Name3-[(1,1-dioxothian-3-yl)amino]-2,2-difluoropropan-1-ol
SMILESO=S1(=O)CCCC(NCC(F)(F)CO)C1
InChIInChI=1S/C8H15F2NO3S/c9-8(10,6-12)5-11-7-2-1-3-15(13,14)4-7/h7,11-12H,1-6H2
InChIKeyDCXLBPYOCDFDPF-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

3-(2-Hydroxyethyl)-1lambda6-thiomorpholine-1,1-dione
CID 79974896
3-({3-[(3,3,3-Trifluoropropyl)sulphonyl]propyl}amino)propan-1-ol
CID 86696814
3-({3-[(4,4,5,5,5-Pentafluoropentyl)sulphonyl]propyl}amino)propan-1-ol
CID 86696816
3-({3-[(RS)-(4,4,5,5,5-Pentafluoropentyl)sulphinyl]propyl}amino)propan-1-ol
CID 89615135
3-[4-(4,4,5,5,5-Pentafluoropentylsulfinyl)butylamino]propan-1-ol
CID 148014576
1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine
CID 54961920
3-[(1,1-Dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 63899631
3-[(1,1-Dioxothian-3-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 63922752
1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-3-amine
CID 63924323
1,1-dioxo-N-[2-(trifluoromethoxy)ethyl]thian-3-amine
CID 65805832
3-[(1,1-Dioxothian-3-yl)amino]-1,1-difluoropropan-2-ol
CID 103914356
2,2-Difluoro-3-(thian-4-ylamino)propan-1-ol
CID 104857750

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-3-yl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(1,1-dioxothian-3-yl)amino]-2,2-difluoropropan-1-ol (CID 104860393) is 3-[(1,1-dioxothian-3-yl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(1,1-dioxothian-3-yl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(1,1-dioxothian-3-yl)amino]-2,2-difluoropropan-1-ol is O=S1(=O)CCCC(NCC(F)(F)CO)C1.
What is the InChIKey of 3-[(1,1-dioxothian-3-yl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is DCXLBPYOCDFDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO3S/c9-8(10,6-12)5-11-7-2-1-3-15(13,14)4-7/h7,11-12H,1-6H2.
What are the key properties of 3-[(1,1-dioxothian-3-yl)amino]-2,2-difluoropropan-1-ol?
3-[(1,1-dioxothian-3-yl)amino]-2,2-difluoropropan-1-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]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 104860393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).