(3S)-3-(5-methylthiophen-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

C12H13F3O2S — CID 165404979

IUPAC(3S)-3-(5-methylthiophen-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCc1cc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)cs1
InChIInChI=1S/C12H13F3O2S/c1-7-4-8(6-18-7)9(5-10(16)17)11(2-3-11)12(13,14)15/h4,6,9H,2-3,5H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyYUPVIULMDKUWTL-SECBINFHSA-N
MW278.30 g/mol
LogP3.96
Rot. Bonds4

About (3S)-3-(5-methylthiophen-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

(3S)-3-(5-methylthiophen-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (PubChem CID 165404979) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is (3S)-3-(5-methylthiophen-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(5-methylthiophen-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
PubChem CID165404979
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name(3S)-3-(5-methylthiophen-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCc1cc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)cs1
InChIInChI=1S/C12H13F3O2S/c1-7-4-8(6-18-7)9(5-10(16)17)11(2-3-11)12(13,14)15/h4,6,9H,2-3,5H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyYUPVIULMDKUWTL-SECBINFHSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-methylthiophen-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The IUPAC name of (3S)-3-(5-methylthiophen-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (CID 165404979) is (3S)-3-(5-methylthiophen-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.
What is the SMILES notation for (3S)-3-(5-methylthiophen-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The canonical SMILES for (3S)-3-(5-methylthiophen-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is Cc1cc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)cs1.
What is the InChIKey of (3S)-3-(5-methylthiophen-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The InChIKey is YUPVIULMDKUWTL-SECBINFHSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-7-4-8(6-18-7)9(5-10(16)17)11(2-3-11)12(13,14)15/h4,6,9H,2-3,5H2,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of (3S)-3-(5-methylthiophen-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
(3S)-3-(5-methylthiophen-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid has a molecular weight of 278.30 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-methylthiophen-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is sourced from PubChem (CID 165404979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).