methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate

C16H22O2S — CID 114000231

IUPACmethyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C16H22O2S/c1-12-6-13(2)8-14(7-12)10-19-11-16(4-5-16)9-15(17)18-3/h6-8H,4-5,9-11H2,1-3H3
InChIKeyADDQJAOOGHLEOQ-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.88
Rot. Bonds6

About methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 114000231) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID114000231
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Namemethyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C16H22O2S/c1-12-6-13(2)8-14(7-12)10-19-11-16(4-5-16)9-15(17)18-3/h6-8H,4-5,9-11H2,1-3H3
InChIKeyADDQJAOOGHLEOQ-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate (CID 114000231) is methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2cc(C)cc(C)c2)CC1.
What is the InChIKey of methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is ADDQJAOOGHLEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-12-6-13(2)8-14(7-12)10-19-11-16(4-5-16)9-15(17)18-3/h6-8H,4-5,9-11H2,1-3H3.
What are the key properties of methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 278.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 114000231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).