ethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate

C15H29NO2S — CID 129131241

IUPACethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(CSN(CC)CC)CC1CC
InChIInChI=1S/C15H29NO2S/c1-5-13-9-12(11-19-16(6-2)7-3)10-14(13)15(17)18-8-4/h12-14H,5-11H2,1-4H3
InChIKeyCHXAJOIBTIJXOE-UHFFFAOYSA-N
MW287.47 g/mol
LogP3.59
Rot. Bonds8

About ethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate

ethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate (PubChem CID 129131241) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is ethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate
PubChem CID129131241
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC Nameethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(CSN(CC)CC)CC1CC
InChIInChI=1S/C15H29NO2S/c1-5-13-9-12(11-19-16(6-2)7-3)10-14(13)15(17)18-8-4/h12-14H,5-11H2,1-4H3
InChIKeyCHXAJOIBTIJXOE-UHFFFAOYSA-N
XLogP3.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate (CID 129131241) is ethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate is CCOC(=O)C1CC(CSN(CC)CC)CC1CC.
What is the InChIKey of ethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate?
The InChIKey is CHXAJOIBTIJXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-5-13-9-12(11-19-16(6-2)7-3)10-14(13)15(17)18-8-4/h12-14H,5-11H2,1-4H3.
What are the key properties of ethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate?
ethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate has a molecular weight of 287.47 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate is sourced from PubChem (CID 129131241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).