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

C14H15ClO2S — CID 22810822

IUPACtrans-(1R,3R)-3-[(E)-2-chloro-2-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1/C=C(/Cl)Sc1ccccc1
InChIInChI=1S/C14H15ClO2S/c1-14(2)10(12(14)13(16)17)8-11(15)18-9-6-4-3-5-7-9/h3-8,10,12H,1-2H3,(H,16,17)/b11-8-/t10-,12-/m0/s1
InChIKeyFTABVKCAQBNODE-UFKCZRCXSA-N
MW282.79 g/mol
LogP4.22
Rot. Bonds4

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

trans-(1R,3R)-3-[(E)-2-chloro-2-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 22810822) has the molecular formula C14H15ClO2S and a molecular weight of 282.79 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(E)-2-chloro-2-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(E)-2-chloro-2-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID22810822
Molecular FormulaC14H15ClO2S
Molecular Weight282.79 g/mol
Exact Mass282.05
IUPAC Nametrans-(1R,3R)-3-[(E)-2-chloro-2-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1/C=C(/Cl)Sc1ccccc1
InChIInChI=1S/C14H15ClO2S/c1-14(2)10(12(14)13(16)17)8-11(15)18-9-6-4-3-5-7-9/h3-8,10,12H,1-2H3,(H,16,17)/b11-8-/t10-,12-/m0/s1
InChIKeyFTABVKCAQBNODE-UFKCZRCXSA-N
XLogP4.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 54.22
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-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(E)-2-chloro-2-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 22810822) is trans-(1R,3R)-3-[(E)-2-chloro-2-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[(E)-2-chloro-2-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(E)-2-chloro-2-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1/C=C(/Cl)Sc1ccccc1.
What is the InChIKey of trans-(1R,3R)-3-[(E)-2-chloro-2-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is FTABVKCAQBNODE-UFKCZRCXSA-N. The full InChI is InChI=1S/C14H15ClO2S/c1-14(2)10(12(14)13(16)17)8-11(15)18-9-6-4-3-5-7-9/h3-8,10,12H,1-2H3,(H,16,17)/b11-8-/t10-,12-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(E)-2-chloro-2-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-[(E)-2-chloro-2-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 282.79 g/mol, XLogP of 4.22, 4 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-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 22810822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).