(3S)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane

C11H12ClF3N2O2S — CID 167630147

IUPAC(3S)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane
SMILESO=C(O)C[C@H](c1ncc(Cl)cn1)C1(C(F)(F)F)CC1.S
InChIInChI=1S/C11H10ClF3N2O2.H2S/c12-6-4-16-9(17-5-6)7(3-8(18)19)10(1-2-10)11(13,14)15;/h4-5,7H,1-3H2,(H,18,19);1H2/t7-;/m1./s1
InChIKeyNRCCHFSGEJITIG-OGFXRTJISA-N
MW328.74 g/mol
LogP3.14
Rot. Bonds4

About (3S)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane

(3S)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane (PubChem CID 167630147) has the molecular formula C11H12ClF3N2O2S and a molecular weight of 328.74 g/mol. Its IUPAC name is (3S)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane.

Molecular Properties

Compound Name(3S)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane
PubChem CID167630147
Molecular FormulaC11H12ClF3N2O2S
Molecular Weight328.74 g/mol
Exact Mass328.03
IUPAC Name(3S)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane
SMILESO=C(O)C[C@H](c1ncc(Cl)cn1)C1(C(F)(F)F)CC1.S
InChIInChI=1S/C11H10ClF3N2O2.H2S/c12-6-4-16-9(17-5-6)7(3-8(18)19)10(1-2-10)11(13,14)15;/h4-5,7H,1-3H2,(H,18,19);1H2/t7-;/m1./s1
InChIKeyNRCCHFSGEJITIG-OGFXRTJISA-N
XLogP3.14
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.74
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane?
The IUPAC name of (3S)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane (CID 167630147) is (3S)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane.
What is the SMILES notation for (3S)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane?
The canonical SMILES for (3S)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane is O=C(O)C[C@H](c1ncc(Cl)cn1)C1(C(F)(F)F)CC1.S.
What is the InChIKey of (3S)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane?
The InChIKey is NRCCHFSGEJITIG-OGFXRTJISA-N. The full InChI is InChI=1S/C11H10ClF3N2O2.H2S/c12-6-4-16-9(17-5-6)7(3-8(18)19)10(1-2-10)11(13,14)15;/h4-5,7H,1-3H2,(H,18,19);1H2/t7-;/m1./s1.
What are the key properties of (3S)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane?
(3S)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane has a molecular weight of 328.74 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane is sourced from PubChem (CID 167630147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).