methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate

C14H19NO4S — CID 64615207

IUPACmethyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate
SMILESCOC(=O)CSCC(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19NO4S/c1-17-14(16)9-20-8-11(15)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7,11H,2,5-6,8-9,15H2,1H3
InChIKeyMZSRYFQJYSVLBE-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.75
Rot. Bonds5

About methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate

methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate (PubChem CID 64615207) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate
PubChem CID64615207
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate
SMILESCOC(=O)CSCC(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19NO4S/c1-17-14(16)9-20-8-11(15)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7,11H,2,5-6,8-9,15H2,1H3
InChIKeyMZSRYFQJYSVLBE-UHFFFAOYSA-N
XLogP1.75
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate with MolForge

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Related Compounds

methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate
CID 60861818
methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 66096414
2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 64626380
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate
CID 65235132
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
CID 66097936
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine
CID 43197406
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 61025034
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxy)ethanamine
CID 43183932

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate (CID 64615207) is methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate is COC(=O)CSCC(N)c1ccc2c(c1)OCCCO2.
What is the InChIKey of methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate?
The InChIKey is MZSRYFQJYSVLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-17-14(16)9-20-8-11(15)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7,11H,2,5-6,8-9,15H2,1H3.
What are the key properties of methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate?
methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate has a molecular weight of 297.38 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate is sourced from PubChem (CID 64615207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).