methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate

C16H20O3S2 — CID 107777913

IUPACmethyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)CC2Cc3ccccc3S2)CC1
InChIInChI=1S/C16H20O3S2/c1-19-15(17)9-16(6-7-16)11-21(18)10-13-8-12-4-2-3-5-14(12)20-13/h2-5,13H,6-11H2,1H3
InChIKeyXHZIXTZYNACWOJ-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.80
Rot. Bonds6

About methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate

methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate (PubChem CID 107777913) has the molecular formula C16H20O3S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate
PubChem CID107777913
Molecular FormulaC16H20O3S2
Molecular Weight324.47 g/mol
Exact Mass324.09
IUPAC Namemethyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)CC2Cc3ccccc3S2)CC1
InChIInChI=1S/C16H20O3S2/c1-19-15(17)9-16(6-7-16)11-21(18)10-13-8-12-4-2-3-5-14(12)20-13/h2-5,13H,6-11H2,1H3
InChIKeyXHZIXTZYNACWOJ-UHFFFAOYSA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate (CID 107777913) is methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate is COC(=O)CC1(CS(=O)CC2Cc3ccccc3S2)CC1.
What is the InChIKey of methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate?
The InChIKey is XHZIXTZYNACWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S2/c1-19-15(17)9-16(6-7-16)11-21(18)10-13-8-12-4-2-3-5-14(12)20-13/h2-5,13H,6-11H2,1H3.
What are the key properties of methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate?
methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate has a molecular weight of 324.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107777913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).