trans-ethyl (1R,2R)-1,2-dimethyl-2-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclopropane-1-carboxylate

C12H20O2S — CID 15778625

IUPACtrans-ethyl (1R,2R)-1,2-dimethyl-2-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C)C[C@@]1(C)/C(C)=C/SC
InChIInChI=1S/C12H20O2S/c1-6-14-10(13)12(4)8-11(12,3)9(2)7-15-5/h7H,6,8H2,1-5H3/b9-7+/t11-,12-/m0/s1
InChIKeyXBWMBOPZNRXTBS-JONLBCGYSA-N
MW228.36 g/mol
LogP3.23
Rot. Bonds4

About trans-ethyl (1R,2R)-1,2-dimethyl-2-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-1,2-dimethyl-2-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclopropane-1-carboxylate (PubChem CID 15778625) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-1,2-dimethyl-2-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-1,2-dimethyl-2-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclopropane-1-carboxylate
PubChem CID15778625
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Nametrans-ethyl (1R,2R)-1,2-dimethyl-2-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C)C[C@@]1(C)/C(C)=C/SC
InChIInChI=1S/C12H20O2S/c1-6-14-10(13)12(4)8-11(12,3)9(2)7-15-5/h7H,6,8H2,1-5H3/b9-7+/t11-,12-/m0/s1
InChIKeyXBWMBOPZNRXTBS-JONLBCGYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-1,2-dimethyl-2-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-1,2-dimethyl-2-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclopropane-1-carboxylate (CID 15778625) is trans-ethyl (1R,2R)-1,2-dimethyl-2-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-1,2-dimethyl-2-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-1,2-dimethyl-2-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclopropane-1-carboxylate is CCOC(=O)[C@]1(C)C[C@@]1(C)/C(C)=C/SC.
What is the InChIKey of trans-ethyl (1R,2R)-1,2-dimethyl-2-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclopropane-1-carboxylate?
The InChIKey is XBWMBOPZNRXTBS-JONLBCGYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-6-14-10(13)12(4)8-11(12,3)9(2)7-15-5/h7H,6,8H2,1-5H3/b9-7+/t11-,12-/m0/s1.
What are the key properties of trans-ethyl (1R,2R)-1,2-dimethyl-2-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-1,2-dimethyl-2-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclopropane-1-carboxylate has a molecular weight of 228.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-1,2-dimethyl-2-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 15778625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).