ethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate bromide

C17H24BrNO2S — CID 10362701

IUPACethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate bromide
SMILESCCOC(=O)CSC1=[N+](Cc2ccccc2)CCCCC1.[Br-]
InChIInChI=1S/C17H24NO2S.BrH/c1-2-20-17(19)14-21-16-11-7-4-8-12-18(16)13-15-9-5-3-6-10-15;/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3;1H/q+1;/p-1
InChIKeyBUJYIMFVMVPCLJ-UHFFFAOYSA-M
MW386.36 g/mol
LogP0.47
Rot. Bonds5

About ethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate bromide

ethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate bromide (PubChem CID 10362701) has the molecular formula C17H24BrNO2S and a molecular weight of 386.36 g/mol. Its IUPAC name is ethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate bromide
PubChem CID10362701
Molecular FormulaC17H24BrNO2S
Molecular Weight386.36 g/mol
Exact Mass385.07
IUPAC Nameethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate bromide
SMILESCCOC(=O)CSC1=[N+](Cc2ccccc2)CCCCC1.[Br-]
InChIInChI=1S/C17H24NO2S.BrH/c1-2-20-17(19)14-21-16-11-7-4-8-12-18(16)13-15-9-5-3-6-10-15;/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3;1H/q+1;/p-1
InChIKeyBUJYIMFVMVPCLJ-UHFFFAOYSA-M
XLogP0.47
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate bromide?
The IUPAC name of ethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate bromide (CID 10362701) is ethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate bromide.
What is the SMILES notation for ethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate bromide?
The canonical SMILES for ethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate bromide is CCOC(=O)CSC1=[N+](Cc2ccccc2)CCCCC1.[Br-].
What is the InChIKey of ethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate bromide?
The InChIKey is BUJYIMFVMVPCLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24NO2S.BrH/c1-2-20-17(19)14-21-16-11-7-4-8-12-18(16)13-15-9-5-3-6-10-15;/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate bromide?
ethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate bromide has a molecular weight of 386.36 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate bromide is sourced from PubChem (CID 10362701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).