3-[(1,1-dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol

C8H14F3NO3S — CID 63899631

IUPAC3-[(1,1-dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESO=S1(=O)CCC(NCC(O)C(F)(F)F)CC1
InChIInChI=1S/C8H14F3NO3S/c9-8(10,11)7(13)5-12-6-1-3-16(14,15)4-2-6/h6-7,12-13H,1-5H2
InChIKeyGPTVTJONHJPKTR-UHFFFAOYSA-N
MW261.26 g/mol
LogP0.08
Rot. Bonds3

About 3-[(1,1-dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol

3-[(1,1-dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 63899631) has the molecular formula C8H14F3NO3S and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol
PubChem CID63899631
Molecular FormulaC8H14F3NO3S
Molecular Weight261.26 g/mol
Exact Mass261.06
IUPAC Name3-[(1,1-dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESO=S1(=O)CCC(NCC(O)C(F)(F)F)CC1
InChIInChI=1S/C8H14F3NO3S/c9-8(10,11)7(13)5-12-6-1-3-16(14,15)4-2-6/h6-7,12-13H,1-5H2
InChIKeyGPTVTJONHJPKTR-UHFFFAOYSA-N
XLogP0.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol (CID 63899631) is 3-[(1,1-dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol is O=S1(=O)CCC(NCC(O)C(F)(F)F)CC1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is GPTVTJONHJPKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3S/c9-8(10,11)7(13)5-12-6-1-3-16(14,15)4-2-6/h6-7,12-13H,1-5H2.
What are the key properties of 3-[(1,1-dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
3-[(1,1-dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 261.26 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63899631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).