1-[(3-hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

C8H13F3N2O2S — CID 111601491

IUPAC1-[(3-hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NCC1(O)CCSC1
InChIInChI=1S/C8H13F3N2O2S/c9-8(10,11)4-13-6(14)12-3-7(15)1-2-16-5-7/h15H,1-5H2,(H2,12,13,14)
InChIKeyJJMSGKZFRVTDOO-UHFFFAOYSA-N
MW258.26 g/mol
LogP0.72
Rot. Bonds3

About 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

1-[(3-hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 111601491) has the molecular formula C8H13F3N2O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(3-hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID111601491
Molecular FormulaC8H13F3N2O2S
Molecular Weight258.26 g/mol
Exact Mass258.06
IUPAC Name1-[(3-hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NCC1(O)CCSC1
InChIInChI=1S/C8H13F3N2O2S/c9-8(10,11)4-13-6(14)12-3-7(15)1-2-16-5-7/h15H,1-5H2,(H2,12,13,14)
InChIKeyJJMSGKZFRVTDOO-UHFFFAOYSA-N
XLogP0.72
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 111601491) is 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)NCC1(O)CCSC1.
What is the InChIKey of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is JJMSGKZFRVTDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2S/c9-8(10,11)4-13-6(14)12-3-7(15)1-2-16-5-7/h15H,1-5H2,(H2,12,13,14).
What are the key properties of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(3-hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 258.26 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 111601491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).