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

C16H20O2S2 — CID 107775949

IUPACmethyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC2Cc3ccccc3S2)CC1
InChIInChI=1S/C16H20O2S2/c1-18-15(17)9-16(6-7-16)11-19-10-13-8-12-4-2-3-5-14(12)20-13/h2-5,13H,6-11H2,1H3
InChIKeyINAMLUMITHBMHO-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.78
Rot. Bonds6

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

methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate (PubChem CID 107775949) has the molecular formula C16H20O2S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
PubChem CID107775949
Molecular FormulaC16H20O2S2
Molecular Weight308.47 g/mol
Exact Mass308.09
IUPAC Namemethyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC2Cc3ccccc3S2)CC1
InChIInChI=1S/C16H20O2S2/c1-18-15(17)9-16(6-7-16)11-19-10-13-8-12-4-2-3-5-14(12)20-13/h2-5,13H,6-11H2,1H3
InChIKeyINAMLUMITHBMHO-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate
CID 107777913
methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate
CID 79213130
methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 79228338
3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid
CID 79212466
2-(2-methylpropylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 79326208
2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
CID 79223038
(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
CID 107774301
methyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107775955
methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776125
methyl 2-[1-[[2-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777532
2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid
CID 79228450
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid
CID 79228924

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate (CID 107775949) is methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate is COC(=O)CC1(CSCC2Cc3ccccc3S2)CC1.
What is the InChIKey of methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate?
The InChIKey is INAMLUMITHBMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S2/c1-18-15(17)9-16(6-7-16)11-19-10-13-8-12-4-2-3-5-14(12)20-13/h2-5,13H,6-11H2,1H3.
What are the key properties of methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate?
methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate has a molecular weight of 308.47 g/mol, XLogP of 3.78, 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-ylmethylsulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107775949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).