ethyl 2-(acetylsulfanylmethyl)-7-aminoheptanoate

C12H23NO3S — CID 71455084

IUPACethyl 2-(acetylsulfanylmethyl)-7-aminoheptanoate
SMILESCCOC(=O)C(CCCCCN)CSC(C)=O
InChIInChI=1S/C12H23NO3S/c1-3-16-12(15)11(9-17-10(2)14)7-5-4-6-8-13/h11H,3-9,13H2,1-2H3
InChIKeyFHCMTCNRCACFAB-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.96
Rot. Bonds9

About ethyl 2-(acetylsulfanylmethyl)-7-aminoheptanoate

ethyl 2-(acetylsulfanylmethyl)-7-aminoheptanoate (PubChem CID 71455084) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is ethyl 2-(acetylsulfanylmethyl)-7-aminoheptanoate.

Molecular Properties

Compound Nameethyl 2-(acetylsulfanylmethyl)-7-aminoheptanoate
PubChem CID71455084
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Nameethyl 2-(acetylsulfanylmethyl)-7-aminoheptanoate
SMILESCCOC(=O)C(CCCCCN)CSC(C)=O
InChIInChI=1S/C12H23NO3S/c1-3-16-12(15)11(9-17-10(2)14)7-5-4-6-8-13/h11H,3-9,13H2,1-2H3
InChIKeyFHCMTCNRCACFAB-UHFFFAOYSA-N
XLogP1.96
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(acetylsulfanylmethyl)-7-aminoheptanoate?
The IUPAC name of ethyl 2-(acetylsulfanylmethyl)-7-aminoheptanoate (CID 71455084) is ethyl 2-(acetylsulfanylmethyl)-7-aminoheptanoate.
What is the SMILES notation for ethyl 2-(acetylsulfanylmethyl)-7-aminoheptanoate?
The canonical SMILES for ethyl 2-(acetylsulfanylmethyl)-7-aminoheptanoate is CCOC(=O)C(CCCCCN)CSC(C)=O.
What is the InChIKey of ethyl 2-(acetylsulfanylmethyl)-7-aminoheptanoate?
The InChIKey is FHCMTCNRCACFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-16-12(15)11(9-17-10(2)14)7-5-4-6-8-13/h11H,3-9,13H2,1-2H3.
What are the key properties of ethyl 2-(acetylsulfanylmethyl)-7-aminoheptanoate?
ethyl 2-(acetylsulfanylmethyl)-7-aminoheptanoate has a molecular weight of 261.39 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(acetylsulfanylmethyl)-7-aminoheptanoate is sourced from PubChem (CID 71455084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).