trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C9H13ClO2S — CID 22817240

IUPACtrans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCS/C(Cl)=C\[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C9H13ClO2S/c1-9(2)5(4-6(10)13-3)7(9)8(11)12/h4-5,7H,1-3H3,(H,11,12)/b6-4-/t5-,7-/m0/s1
InChIKeyLZIBNMZMEOCLHJ-MBZKLQCLSA-N
MW220.72 g/mol
LogP2.79
Rot. Bonds3

About trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 22817240) has the molecular formula C9H13ClO2S and a molecular weight of 220.72 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID22817240
Molecular FormulaC9H13ClO2S
Molecular Weight220.72 g/mol
Exact Mass220.03
IUPAC Nametrans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCS/C(Cl)=C\[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C9H13ClO2S/c1-9(2)5(4-6(10)13-3)7(9)8(11)12/h4-5,7H,1-3H3,(H,11,12)/b6-4-/t5-,7-/m0/s1
InChIKeyLZIBNMZMEOCLHJ-MBZKLQCLSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.72
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 22817240) is trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CS/C(Cl)=C\[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is LZIBNMZMEOCLHJ-MBZKLQCLSA-N. The full InChI is InChI=1S/C9H13ClO2S/c1-9(2)5(4-6(10)13-3)7(9)8(11)12/h4-5,7H,1-3H3,(H,11,12)/b6-4-/t5-,7-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 220.72 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 22817240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).