trans-(1S,3S)-3-(2,5-dimethylthiophen-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

C12H16O2S — CID 178195207

IUPACtrans-(1S,3S)-3-(2,5-dimethylthiophen-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1cc([C@H]2[C@H](C(=O)O)C2(C)C)c(C)s1
InChIInChI=1S/C12H16O2S/c1-6-5-8(7(2)15-6)9-10(11(13)14)12(9,3)4/h5,9-10H,1-4H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyMQILUNBJQKAGGJ-VHSXEESVSA-N
MW224.32 g/mol
LogP3.19
Rot. Bonds2

About trans-(1S,3S)-3-(2,5-dimethylthiophen-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-(2,5-dimethylthiophen-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 178195207) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2,5-dimethylthiophen-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2,5-dimethylthiophen-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID178195207
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nametrans-(1S,3S)-3-(2,5-dimethylthiophen-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1cc([C@H]2[C@H](C(=O)O)C2(C)C)c(C)s1
InChIInChI=1S/C12H16O2S/c1-6-5-8(7(2)15-6)9-10(11(13)14)12(9,3)4/h5,9-10H,1-4H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyMQILUNBJQKAGGJ-VHSXEESVSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2,5-dimethylthiophen-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-(2,5-dimethylthiophen-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 178195207) is trans-(1S,3S)-3-(2,5-dimethylthiophen-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-(2,5-dimethylthiophen-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-(2,5-dimethylthiophen-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1cc([C@H]2[C@H](C(=O)O)C2(C)C)c(C)s1.
What is the InChIKey of trans-(1S,3S)-3-(2,5-dimethylthiophen-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is MQILUNBJQKAGGJ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H16O2S/c1-6-5-8(7(2)15-6)9-10(11(13)14)12(9,3)4/h5,9-10H,1-4H3,(H,13,14)/t9-,10+/m0/s1.
What are the key properties of trans-(1S,3S)-3-(2,5-dimethylthiophen-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-(2,5-dimethylthiophen-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 224.32 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2,5-dimethylthiophen-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 178195207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).