methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate

C15H18O4S — CID 107776119

IUPACmethyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H18O4S/c1-17-14(16)7-15(4-5-15)9-20-8-11-2-3-12-13(6-11)19-10-18-12/h2-3,6H,4-5,7-10H2,1H3
InChIKeyYXMLLKWGZPZUBD-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.99
Rot. Bonds6

About methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate

methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate (PubChem CID 107776119) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate
PubChem CID107776119
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Namemethyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H18O4S/c1-17-14(16)7-15(4-5-15)9-20-8-11-2-3-12-13(6-11)19-10-18-12/h2-3,6H,4-5,7-10H2,1H3
InChIKeyYXMLLKWGZPZUBD-UHFFFAOYSA-N
XLogP2.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000181
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776410
methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107777644
methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776125
methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate
CID 71455738
methyl 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoate
CID 115232427
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(1,3-benzodioxol-5-yl)acetamide
CID 115271331

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate (CID 107776119) is methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate is COC(=O)CC1(CSCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate?
The InChIKey is YXMLLKWGZPZUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-17-14(16)7-15(4-5-15)9-20-8-11-2-3-12-13(6-11)19-10-18-12/h2-3,6H,4-5,7-10H2,1H3.
What are the key properties of methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate?
methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate has a molecular weight of 294.37 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107776119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).