1-ethylsulfanyl-1,4,7,10-tetrazacyclododecane

C10H24N4S — CID 155077598

IUPAC1-ethylsulfanyl-1,4,7,10-tetrazacyclododecane
SMILESCCSN1CCNCCNCCNCC1
InChIInChI=1S/C10H24N4S/c1-2-15-14-9-7-12-5-3-11-4-6-13-8-10-14/h11-13H,2-10H2,1H3
InChIKeyDQHVAKDLIFOICF-UHFFFAOYSA-N
MW232.40 g/mol
LogP-0.26
Rot. Bonds2

About 1-ethylsulfanyl-1,4,7,10-tetrazacyclododecane

1-ethylsulfanyl-1,4,7,10-tetrazacyclododecane (PubChem CID 155077598) has the molecular formula C10H24N4S and a molecular weight of 232.40 g/mol. Its IUPAC name is 1-ethylsulfanyl-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1-ethylsulfanyl-1,4,7,10-tetrazacyclododecane
PubChem CID155077598
Molecular FormulaC10H24N4S
Molecular Weight232.40 g/mol
Exact Mass232.17
IUPAC Name1-ethylsulfanyl-1,4,7,10-tetrazacyclododecane
SMILESCCSN1CCNCCNCCNCC1
InChIInChI=1S/C10H24N4S/c1-2-15-14-9-7-12-5-3-11-4-6-13-8-10-14/h11-13H,2-10H2,1H3
InChIKeyDQHVAKDLIFOICF-UHFFFAOYSA-N
XLogP-0.26
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-ethylsulfanyl-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1-ethylsulfanyl-1,4,7,10-tetrazacyclododecane (CID 155077598) is 1-ethylsulfanyl-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1-ethylsulfanyl-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1-ethylsulfanyl-1,4,7,10-tetrazacyclododecane is CCSN1CCNCCNCCNCC1.
What is the InChIKey of 1-ethylsulfanyl-1,4,7,10-tetrazacyclododecane?
The InChIKey is DQHVAKDLIFOICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N4S/c1-2-15-14-9-7-12-5-3-11-4-6-13-8-10-14/h11-13H,2-10H2,1H3.
What are the key properties of 1-ethylsulfanyl-1,4,7,10-tetrazacyclododecane?
1-ethylsulfanyl-1,4,7,10-tetrazacyclododecane has a molecular weight of 232.40 g/mol, XLogP of -0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 155077598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).