trans-methyl (1S,3S)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate

C13H15ClO2S — CID 6442354

IUPACtrans-methyl (1S,3S)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](/C=C(\Cl)c2cccs2)C1(C)C
InChIInChI=1S/C13H15ClO2S/c1-13(2)8(11(13)12(15)16-3)7-9(14)10-5-4-6-17-10/h4-8,11H,1-3H3/b9-7-/t8-,11-/m1/s1
InChIKeyKWDSFQCRXUODOT-NOFBZAKBSA-N
MW270.78 g/mol
LogP3.77
Rot. Bonds3

About trans-methyl (1S,3S)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-methyl (1S,3S)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 6442354) has the molecular formula C13H15ClO2S and a molecular weight of 270.78 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID6442354
Molecular FormulaC13H15ClO2S
Molecular Weight270.78 g/mol
Exact Mass270.05
IUPAC Nametrans-methyl (1S,3S)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](/C=C(\Cl)c2cccs2)C1(C)C
InChIInChI=1S/C13H15ClO2S/c1-13(2)8(11(13)12(15)16-3)7-9(14)10-5-4-6-17-10/h4-8,11H,1-3H3/b9-7-/t8-,11-/m1/s1
InChIKeyKWDSFQCRXUODOT-NOFBZAKBSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 6442354) is trans-methyl (1S,3S)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)[C@H]1[C@@H](/C=C(\Cl)c2cccs2)C1(C)C.
What is the InChIKey of trans-methyl (1S,3S)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is KWDSFQCRXUODOT-NOFBZAKBSA-N. The full InChI is InChI=1S/C13H15ClO2S/c1-13(2)8(11(13)12(15)16-3)7-9(14)10-5-4-6-17-10/h4-8,11H,1-3H3/b9-7-/t8-,11-/m1/s1.
What are the key properties of trans-methyl (1S,3S)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-methyl (1S,3S)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 270.78 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 6442354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).