ethyl 7-amino-2-(sulfanylmethyl)heptanoate

C10H21NO2S — CID 71451543

IUPACethyl 7-amino-2-(sulfanylmethyl)heptanoate
SMILESCCOC(=O)C(CS)CCCCCN
InChIInChI=1S/C10H21NO2S/c1-2-13-10(12)9(8-14)6-4-3-5-7-11/h9,14H,2-8,11H2,1H3
InChIKeyOCHZJRQCQXNQFN-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.61
Rot. Bonds8

About ethyl 7-amino-2-(sulfanylmethyl)heptanoate

ethyl 7-amino-2-(sulfanylmethyl)heptanoate (PubChem CID 71451543) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is ethyl 7-amino-2-(sulfanylmethyl)heptanoate.

Molecular Properties

Compound Nameethyl 7-amino-2-(sulfanylmethyl)heptanoate
PubChem CID71451543
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Nameethyl 7-amino-2-(sulfanylmethyl)heptanoate
SMILESCCOC(=O)C(CS)CCCCCN
InChIInChI=1S/C10H21NO2S/c1-2-13-10(12)9(8-14)6-4-3-5-7-11/h9,14H,2-8,11H2,1H3
InChIKeyOCHZJRQCQXNQFN-UHFFFAOYSA-N
XLogP1.61
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-2-(sulfanylmethyl)heptanoate?
The IUPAC name of ethyl 7-amino-2-(sulfanylmethyl)heptanoate (CID 71451543) is ethyl 7-amino-2-(sulfanylmethyl)heptanoate.
What is the SMILES notation for ethyl 7-amino-2-(sulfanylmethyl)heptanoate?
The canonical SMILES for ethyl 7-amino-2-(sulfanylmethyl)heptanoate is CCOC(=O)C(CS)CCCCCN.
What is the InChIKey of ethyl 7-amino-2-(sulfanylmethyl)heptanoate?
The InChIKey is OCHZJRQCQXNQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-2-13-10(12)9(8-14)6-4-3-5-7-11/h9,14H,2-8,11H2,1H3.
What are the key properties of ethyl 7-amino-2-(sulfanylmethyl)heptanoate?
ethyl 7-amino-2-(sulfanylmethyl)heptanoate has a molecular weight of 219.35 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-2-(sulfanylmethyl)heptanoate is sourced from PubChem (CID 71451543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).