trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid

C13H16O2S — CID 178197890

IUPACtrans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid
SMILESCSc1cccc([C@H]2[C@H](C(=O)O)C2(C)C)c1
InChIInChI=1S/C13H16O2S/c1-13(2)10(11(13)12(14)15)8-5-4-6-9(7-8)16-3/h4-7,10-11H,1-3H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyGBYWKNISGANCSF-WDEREUQCSA-N
MW236.34 g/mol
LogP3.23
Rot. Bonds3

About trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid

trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 178197890) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid
PubChem CID178197890
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Nametrans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid
SMILESCSc1cccc([C@H]2[C@H](C(=O)O)C2(C)C)c1
InChIInChI=1S/C13H16O2S/c1-13(2)10(11(13)12(14)15)8-5-4-6-9(7-8)16-3/h4-7,10-11H,1-3H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyGBYWKNISGANCSF-WDEREUQCSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid (CID 178197890) is trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid is CSc1cccc([C@H]2[C@H](C(=O)O)C2(C)C)c1.
What is the InChIKey of trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is GBYWKNISGANCSF-WDEREUQCSA-N. The full InChI is InChI=1S/C13H16O2S/c1-13(2)10(11(13)12(14)15)8-5-4-6-9(7-8)16-3/h4-7,10-11H,1-3H3,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid?
trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 236.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178197890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).