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

C12H15F3O2S2 — CID 167691176

IUPAC(3S)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane
SMILESCc1ccc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)s1.S
InChIInChI=1S/C12H13F3O2S.H2S/c1-7-2-3-9(18-7)8(6-10(16)17)11(4-5-11)12(13,14)15;/h2-3,8H,4-6H2,1H3,(H,16,17);1H2/t8-;/m1./s1
InChIKeyWYUMSQCGDMKIDA-DDWIOCJRSA-N
MW312.38 g/mol
LogP4.07
Rot. Bonds4

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

(3S)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane (PubChem CID 167691176) has the molecular formula C12H15F3O2S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is (3S)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane.

Molecular Properties

Compound Name(3S)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane
PubChem CID167691176
Molecular FormulaC12H15F3O2S2
Molecular Weight312.38 g/mol
Exact Mass312.05
IUPAC Name(3S)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane
SMILESCc1ccc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)s1.S
InChIInChI=1S/C12H13F3O2S.H2S/c1-7-2-3-9(18-7)8(6-10(16)17)11(4-5-11)12(13,14)15;/h2-3,8H,4-6H2,1H3,(H,16,17);1H2/t8-;/m1./s1
InChIKeyWYUMSQCGDMKIDA-DDWIOCJRSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 54.07
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-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane?
The IUPAC name of (3S)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane (CID 167691176) is (3S)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane.
What is the SMILES notation for (3S)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane?
The canonical SMILES for (3S)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane is Cc1ccc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)s1.S.
What is the InChIKey of (3S)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane?
The InChIKey is WYUMSQCGDMKIDA-DDWIOCJRSA-N. The full InChI is InChI=1S/C12H13F3O2S.H2S/c1-7-2-3-9(18-7)8(6-10(16)17)11(4-5-11)12(13,14)15;/h2-3,8H,4-6H2,1H3,(H,16,17);1H2/t8-;/m1./s1.
What are the key properties of (3S)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane?
(3S)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane has a molecular weight of 312.38 g/mol, XLogP of 4.07, 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-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane is sourced from PubChem (CID 167691176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).