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

C11H20O2S — CID 22812046

IUPACtrans-(1R,3S)-2,2-dimethyl-3-(2-methylpropylsulfanylmethyl)cyclopropane-1-carboxylic acid
SMILESCC(C)CSC[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H20O2S/c1-7(2)5-14-6-8-9(10(12)13)11(8,3)4/h7-9H,5-6H2,1-4H3,(H,12,13)/t8-,9-/m0/s1
InChIKeyGTMBRAROHUJOEG-IUCAKERBSA-N
MW216.35 g/mol
LogP2.73
Rot. Bonds5

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

trans-(1R,3S)-2,2-dimethyl-3-(2-methylpropylsulfanylmethyl)cyclopropane-1-carboxylic acid (PubChem CID 22812046) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-(2-methylpropylsulfanylmethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-(2-methylpropylsulfanylmethyl)cyclopropane-1-carboxylic acid
PubChem CID22812046
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-(2-methylpropylsulfanylmethyl)cyclopropane-1-carboxylic acid
SMILESCC(C)CSC[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H20O2S/c1-7(2)5-14-6-8-9(10(12)13)11(8,3)4/h7-9H,5-6H2,1-4H3,(H,12,13)/t8-,9-/m0/s1
InChIKeyGTMBRAROHUJOEG-IUCAKERBSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(2-methylpropylsulfanylmethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(2-methylpropylsulfanylmethyl)cyclopropane-1-carboxylic acid (CID 22812046) is trans-(1R,3S)-2,2-dimethyl-3-(2-methylpropylsulfanylmethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-(2-methylpropylsulfanylmethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-(2-methylpropylsulfanylmethyl)cyclopropane-1-carboxylic acid is CC(C)CSC[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-(2-methylpropylsulfanylmethyl)cyclopropane-1-carboxylic acid?
The InChIKey is GTMBRAROHUJOEG-IUCAKERBSA-N. The full InChI is InChI=1S/C11H20O2S/c1-7(2)5-14-6-8-9(10(12)13)11(8,3)4/h7-9H,5-6H2,1-4H3,(H,12,13)/t8-,9-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-(2-methylpropylsulfanylmethyl)cyclopropane-1-carboxylic acid?
trans-(1R,3S)-2,2-dimethyl-3-(2-methylpropylsulfanylmethyl)cyclopropane-1-carboxylic acid has a molecular weight of 216.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-2,2-dimethyl-3-(2-methylpropylsulfanylmethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 22812046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).