ethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid

C16H35NO2S — CID 144632126

IUPACethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
SMILESCC.CC.CC.CNC1CC/C=C\C(OC(=O)S)CC1
InChIInChI=1S/C10H17NO2S.3C2H6/c1-11-8-4-2-3-5-9(7-6-8)13-10(12)14;3*1-2/h3,5,8-9,11H,2,4,6-7H2,1H3,(H,12,14);3*1-2H3/b5-3-;;;
InChIKeyBGSFXUMIBCPLAN-FEMJVSHYSA-N
MW305.53 g/mol
LogP5.22
Rot. Bonds2

About ethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid

ethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid (PubChem CID 144632126) has the molecular formula C16H35NO2S and a molecular weight of 305.53 g/mol. Its IUPAC name is ethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid.

Molecular Properties

Compound Nameethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
PubChem CID144632126
Molecular FormulaC16H35NO2S
Molecular Weight305.53 g/mol
Exact Mass305.24
IUPAC Nameethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
SMILESCC.CC.CC.CNC1CC/C=C\C(OC(=O)S)CC1
InChIInChI=1S/C10H17NO2S.3C2H6/c1-11-8-4-2-3-5-9(7-6-8)13-10(12)14;3*1-2/h3,5,8-9,11H,2,4,6-7H2,1H3,(H,12,14);3*1-2H3/b5-3-;;;
InChIKeyBGSFXUMIBCPLAN-FEMJVSHYSA-N
XLogP5.22
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2E)-6-(methylamino)cyclooct-2-en-1-yl] carbamate
CID 90182589
[(2E)-6-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate
CID 90182590
[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
CID 90183042
[(2E)-5-(methylamino)cyclooct-2-en-1-yl] methylsulfanylformate
CID 90184397
[(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458929
[(2E)-6-(tert-butylamino)cyclooct-2-en-1-yl] N-tert-butylcarbamate
CID 118458934
tert-butyl [(2E)-6-(tert-butylamino)cyclooct-2-en-1-yl] carbonate
CID 118458937
[(2E)-6-(tert-butylamino)cyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458938
[(2E)-6-aminocyclooct-2-en-1-yl] N-methylcarbamate
CID 118460720
[(2E)-6-aminocyclooct-2-en-1-yl] methylsulfanylformate
CID 118460745
[(2E)-6-(tert-butylamino)cyclooct-2-en-1-yl] methyl carbonate
CID 118460782
[(2E)-6-(tert-butylamino)cyclooct-2-en-1-yl] methylsulfanylformate
CID 118460787

Frequently Asked Questions

What is the IUPAC name of ethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
The IUPAC name of ethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid (CID 144632126) is ethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid.
What is the SMILES notation for ethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
The canonical SMILES for ethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid is CC.CC.CC.CNC1CC/C=C\C(OC(=O)S)CC1.
What is the InChIKey of ethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
The InChIKey is BGSFXUMIBCPLAN-FEMJVSHYSA-N. The full InChI is InChI=1S/C10H17NO2S.3C2H6/c1-11-8-4-2-3-5-9(7-6-8)13-10(12)14;3*1-2/h3,5,8-9,11H,2,4,6-7H2,1H3,(H,12,14);3*1-2H3/b5-3-;;;.
What are the key properties of ethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
ethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid has a molecular weight of 305.53 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid is sourced from PubChem (CID 144632126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).