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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Related Compounds

3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid
CID 79212466
2-(2-methylpropylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 79326208
(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
CID 107774301
2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
CID 79223038
methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107775949
methyl (2R)-3-[[(2R)-2,3-dihydro-1-benzothiophene-2-carbonyl]-methylamino]-2-methylpropanoate
CID 94250151
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)propanamide
CID 79214050
2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 107754265
methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 79228338
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)propanoate
CID 60712541
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate
CID 43409716
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-N-propan-2-ylacetamide
CID 79214054

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).