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

C10H12F3NO2S2 — CID 167565459

IUPACsulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESO=C(O)C[C@H](c1cncs1)C1(C(F)(F)F)CC1.S
InChIInChI=1S/C10H10F3NO2S.H2S/c11-10(12,13)9(1-2-9)6(3-8(15)16)7-4-14-5-17-7;/h4-6H,1-3H2,(H,15,16);1H2/t6-;/m1./s1
InChIKeyFFKBYSOVQSHDNX-FYZOBXCZSA-N
MW299.34 g/mol
LogP3.16
Rot. Bonds4

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

sulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (PubChem CID 167565459) has the molecular formula C10H12F3NO2S2 and a molecular weight of 299.34 g/mol. Its IUPAC name is sulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.

Molecular Properties

Compound Namesulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
PubChem CID167565459
Molecular FormulaC10H12F3NO2S2
Molecular Weight299.34 g/mol
Exact Mass299.03
IUPAC Namesulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESO=C(O)C[C@H](c1cncs1)C1(C(F)(F)F)CC1.S
InChIInChI=1S/C10H10F3NO2S.H2S/c11-10(12,13)9(1-2-9)6(3-8(15)16)7-4-14-5-17-7;/h4-6H,1-3H2,(H,15,16);1H2/t6-;/m1./s1
InChIKeyFFKBYSOVQSHDNX-FYZOBXCZSA-N
XLogP3.16
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

rac-(1R,2R)-2-(2-chloro-1,3-thiazol-5-yl)cyclopropane-1-carboxylic acid
CID 165828618
methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate
CID 165405059
(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405168
(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405181
(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405366
(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405549
(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane
CID 167532571
3-(1,3-Thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 169694038
3-(5-Methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 169694082
3-(2-Methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 175526187
methyl (3S)-2,2-dimethyl-3-(1,3-thiazol-5-yl)pent-4-enoate
CID 134962803
3-Fluoro-3-(1,3-thiazol-5-yl)butanoic acid
CID 83817852

Frequently Asked Questions

What is the IUPAC name of sulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The IUPAC name of sulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (CID 167565459) is sulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.
What is the SMILES notation for sulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The canonical SMILES for sulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is O=C(O)C[C@H](c1cncs1)C1(C(F)(F)F)CC1.S.
What is the InChIKey of sulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The InChIKey is FFKBYSOVQSHDNX-FYZOBXCZSA-N. The full InChI is InChI=1S/C10H10F3NO2S.H2S/c11-10(12,13)9(1-2-9)6(3-8(15)16)7-4-14-5-17-7;/h4-6H,1-3H2,(H,15,16);1H2/t6-;/m1./s1.
What are the key properties of sulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
sulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid has a molecular weight of 299.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is sourced from PubChem (CID 167565459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).