methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate

C13H16O2S — CID 117035088

IUPACmethyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(Sc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C13H16O2S/c1-9-4-5-11(8-10(9)2)16-13(6-7-13)12(14)15-3/h4-5,8H,6-7H2,1-3H3
InChIKeyFVTPMGSIPABJGL-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.10
Rot. Bonds3

About methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate

methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate (PubChem CID 117035088) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate
PubChem CID117035088
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Namemethyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(Sc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C13H16O2S/c1-9-4-5-11(8-10(9)2)16-13(6-7-13)12(14)15-3/h4-5,8H,6-7H2,1-3H3
InChIKeyFVTPMGSIPABJGL-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate (CID 117035088) is methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate is COC(=O)C1(Sc2ccc(C)c(C)c2)CC1.
What is the InChIKey of methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate?
The InChIKey is FVTPMGSIPABJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-9-4-5-11(8-10(9)2)16-13(6-7-13)12(14)15-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate?
methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate has a molecular weight of 236.34 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate is sourced from PubChem (CID 117035088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).