methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate

C14H18O2S2 — CID 79213130

IUPACmethyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CSCC1Cc2ccccc2S1
InChIInChI=1S/C14H18O2S2/c1-10(14(15)16-2)8-17-9-12-7-11-5-3-4-6-13(11)18-12/h3-6,10,12H,7-9H2,1-2H3
InChIKeyRMWNARMJWHVRCY-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.25
Rot. Bonds5

About methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate

methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate (PubChem CID 79213130) has the molecular formula C14H18O2S2 and a molecular weight of 282.43 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate
PubChem CID79213130
Molecular FormulaC14H18O2S2
Molecular Weight282.43 g/mol
Exact Mass282.07
IUPAC Namemethyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CSCC1Cc2ccccc2S1
InChIInChI=1S/C14H18O2S2/c1-10(14(15)16-2)8-17-9-12-7-11-5-3-4-6-13(11)18-12/h3-6,10,12H,7-9H2,1-2H3
InChIKeyRMWNARMJWHVRCY-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate?
The IUPAC name of methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate (CID 79213130) is methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate is COC(=O)C(C)CSCC1Cc2ccccc2S1.
What is the InChIKey of methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate?
The InChIKey is RMWNARMJWHVRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S2/c1-10(14(15)16-2)8-17-9-12-7-11-5-3-4-6-13(11)18-12/h3-6,10,12H,7-9H2,1-2H3.
What are the key properties of methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate?
methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate has a molecular weight of 282.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 79213130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).