S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate

C14H30N2O3S2 — CID 59593700

IUPACS-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate
SMILESCNCCCCCCNC(=O)SCCOCCOCCS
InChIInChI=1S/C14H30N2O3S2/c1-15-6-4-2-3-5-7-16-14(17)21-13-11-19-9-8-18-10-12-20/h15,20H,2-13H2,1H3,(H,16,17)
InChIKeyUMKYLWGIEMFVKF-UHFFFAOYSA-N
MW338.54 g/mol
LogP2.17
Rot. Bonds15

About S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate

S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate (PubChem CID 59593700) has the molecular formula C14H30N2O3S2 and a molecular weight of 338.54 g/mol. Its IUPAC name is S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate.

Molecular Properties

Compound NameS-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate
PubChem CID59593700
Molecular FormulaC14H30N2O3S2
Molecular Weight338.54 g/mol
Exact Mass338.17
IUPAC NameS-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate
SMILESCNCCCCCCNC(=O)SCCOCCOCCS
InChIInChI=1S/C14H30N2O3S2/c1-15-6-4-2-3-5-7-16-14(17)21-13-11-19-9-8-18-10-12-20/h15,20H,2-13H2,1H3,(H,16,17)
InChIKeyUMKYLWGIEMFVKF-UHFFFAOYSA-N
XLogP2.17
TPSA59.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate?
The IUPAC name of S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate (CID 59593700) is S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate.
What is the SMILES notation for S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate?
The canonical SMILES for S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate is CNCCCCCCNC(=O)SCCOCCOCCS.
What is the InChIKey of S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate?
The InChIKey is UMKYLWGIEMFVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O3S2/c1-15-6-4-2-3-5-7-16-14(17)21-13-11-19-9-8-18-10-12-20/h15,20H,2-13H2,1H3,(H,16,17).
What are the key properties of S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate?
S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate has a molecular weight of 338.54 g/mol, XLogP of 2.17, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate is sourced from PubChem (CID 59593700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).