methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate

C13H19NO2S3 — CID 115908102

IUPACmethyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCC2CSCCS2)s1
InChIInChI=1S/C13H19NO2S3/c1-16-13(15)6-10-2-3-11(19-10)7-14-8-12-9-17-4-5-18-12/h2-3,12,14H,4-9H2,1H3
InChIKeyBINRJURARGRILT-UHFFFAOYSA-N
MW317.50 g/mol
LogP2.40
Rot. Bonds6

About methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate

methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate (PubChem CID 115908102) has the molecular formula C13H19NO2S3 and a molecular weight of 317.50 g/mol. Its IUPAC name is methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate
PubChem CID115908102
Molecular FormulaC13H19NO2S3
Molecular Weight317.50 g/mol
Exact Mass317.06
IUPAC Namemethyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCC2CSCCS2)s1
InChIInChI=1S/C13H19NO2S3/c1-16-13(15)6-10-2-3-11(19-10)7-14-8-12-9-17-4-5-18-12/h2-3,12,14H,4-9H2,1H3
InChIKeyBINRJURARGRILT-UHFFFAOYSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894526
5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-sulfonamide
CID 126833104
5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115696114
methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
methyl 2-[5-[[(1-methylpiperidin-3-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82893926
1-(1,4-dithian-2-yl)-N-[(2-ethylphenyl)methyl]methanamine
CID 113489338
methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82887983
methyl 2-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]thiophen-2-yl]acetate
CID 103923824
methyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate
CID 82894896
5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid
CID 113489320
methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate
CID 82894116
methyl 2-[5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]thiophen-2-yl]acetate
CID 82894708

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate (CID 115908102) is methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNCC2CSCCS2)s1.
What is the InChIKey of methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate?
The InChIKey is BINRJURARGRILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S3/c1-16-13(15)6-10-2-3-11(19-10)7-14-8-12-9-17-4-5-18-12/h2-3,12,14H,4-9H2,1H3.
What are the key properties of methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate?
methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate has a molecular weight of 317.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 115908102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).