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

C11H14F3NO2S2 — CID 167532571

IUPAC(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane
SMILESCc1cnc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)s1.S
InChIInChI=1S/C11H12F3NO2S.H2S/c1-6-5-15-9(18-6)7(4-8(16)17)10(2-3-10)11(12,13)14;/h5,7H,2-4H2,1H3,(H,16,17);1H2/t7-;/m1./s1
InChIKeyAECGPIKKMNCCOK-OGFXRTJISA-N
MW313.37 g/mol
LogP3.47
Rot. Bonds4

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

(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane (PubChem CID 167532571) has the molecular formula C11H14F3NO2S2 and a molecular weight of 313.37 g/mol. Its IUPAC name is (3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane.

Molecular Properties

Compound Name(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane
PubChem CID167532571
Molecular FormulaC11H14F3NO2S2
Molecular Weight313.37 g/mol
Exact Mass313.04
IUPAC Name(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane
SMILESCc1cnc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)s1.S
InChIInChI=1S/C11H12F3NO2S.H2S/c1-6-5-15-9(18-6)7(4-8(16)17)10(2-3-10)11(12,13)14;/h5,7H,2-4H2,1H3,(H,16,17);1H2/t7-;/m1./s1
InChIKeyAECGPIKKMNCCOK-OGFXRTJISA-N
XLogP3.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane?
The IUPAC name of (3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane (CID 167532571) is (3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane.
What is the SMILES notation for (3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane?
The canonical SMILES for (3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane is Cc1cnc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)s1.S.
What is the InChIKey of (3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane?
The InChIKey is AECGPIKKMNCCOK-OGFXRTJISA-N. The full InChI is InChI=1S/C11H12F3NO2S.H2S/c1-6-5-15-9(18-6)7(4-8(16)17)10(2-3-10)11(12,13)14;/h5,7H,2-4H2,1H3,(H,16,17);1H2/t7-;/m1./s1.
What are the key properties of (3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane?
(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane has a molecular weight of 313.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane is sourced from PubChem (CID 167532571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).