methyl 2-[(thian-2-ylmethylamino)methyl]benzoate

C15H21NO2S — CID 80599965

IUPACmethyl 2-[(thian-2-ylmethylamino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCC1CCCCS1
InChIInChI=1S/C15H21NO2S/c1-18-15(17)14-8-3-2-6-12(14)10-16-11-13-7-4-5-9-19-13/h2-3,6,8,13,16H,4-5,7,9-11H2,1H3
InChIKeyAILKPFJEJFAYOM-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.85
Rot. Bonds5

About methyl 2-[(thian-2-ylmethylamino)methyl]benzoate

methyl 2-[(thian-2-ylmethylamino)methyl]benzoate (PubChem CID 80599965) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is methyl 2-[(thian-2-ylmethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(thian-2-ylmethylamino)methyl]benzoate
PubChem CID80599965
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Namemethyl 2-[(thian-2-ylmethylamino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCC1CCCCS1
InChIInChI=1S/C15H21NO2S/c1-18-15(17)14-8-3-2-6-12(14)10-16-11-13-7-4-5-9-19-13/h2-3,6,8,13,16H,4-5,7,9-11H2,1H3
InChIKeyAILKPFJEJFAYOM-UHFFFAOYSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600662
methyl 2-[[(2-methylcyclopentyl)methylamino]methyl]benzoate
CID 107417154
N-(naphthalen-1-ylmethyl)-1-(thian-2-yl)methanamine
CID 80594885
2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103257966
methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate
CID 60817429
N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine
CID 107235936
methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate
CID 81386969
methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
CID 63981770
2-[(cyclohexylmethylamino)methyl]benzamide
CID 43371551
N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine
CID 80600459
methyl 2-(thian-2-yl)acetate
CID 89356872
methyl 2-[(2-aminoethylamino)methyl]benzoate
CID 60889481

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(thian-2-ylmethylamino)methyl]benzoate?
The IUPAC name of methyl 2-[(thian-2-ylmethylamino)methyl]benzoate (CID 80599965) is methyl 2-[(thian-2-ylmethylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(thian-2-ylmethylamino)methyl]benzoate?
The canonical SMILES for methyl 2-[(thian-2-ylmethylamino)methyl]benzoate is COC(=O)c1ccccc1CNCC1CCCCS1.
What is the InChIKey of methyl 2-[(thian-2-ylmethylamino)methyl]benzoate?
The InChIKey is AILKPFJEJFAYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-18-15(17)14-8-3-2-6-12(14)10-16-11-13-7-4-5-9-19-13/h2-3,6,8,13,16H,4-5,7,9-11H2,1H3.
What are the key properties of methyl 2-[(thian-2-ylmethylamino)methyl]benzoate?
methyl 2-[(thian-2-ylmethylamino)methyl]benzoate has a molecular weight of 279.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(thian-2-ylmethylamino)methyl]benzoate is sourced from PubChem (CID 80599965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).