2-sulfanyl-1-[7-(2-sulfanylacetyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanone;dihydrochloride

C12H26Cl2N4O2S2 — CID 90664923

IUPAC2-sulfanyl-1-[7-(2-sulfanylacetyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(CS)N1CCNCCN(C(=O)CS)CCNCC1
InChIInChI=1S/C12H24N4O2S2.2ClH/c17-11(9-19)15-5-1-13-2-6-16(12(18)10-20)8-4-14-3-7-15;;/h13-14,19-20H,1-10H2;2*1H
InChIKeyZGYRAJRCSXCZHE-UHFFFAOYSA-N
MW393.41 g/mol
LogP-0.46
Rot. Bonds2

About 2-sulfanyl-1-[7-(2-sulfanylacetyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanone;dihydrochloride

2-sulfanyl-1-[7-(2-sulfanylacetyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanone;dihydrochloride (PubChem CID 90664923) has the molecular formula C12H26Cl2N4O2S2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-sulfanyl-1-[7-(2-sulfanylacetyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-sulfanyl-1-[7-(2-sulfanylacetyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanone;dihydrochloride
PubChem CID90664923
Molecular FormulaC12H26Cl2N4O2S2
Molecular Weight393.41 g/mol
Exact Mass392.09
IUPAC Name2-sulfanyl-1-[7-(2-sulfanylacetyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(CS)N1CCNCCN(C(=O)CS)CCNCC1
InChIInChI=1S/C12H24N4O2S2.2ClH/c17-11(9-19)15-5-1-13-2-6-16(12(18)10-20)8-4-14-3-7-15;;/h13-14,19-20H,1-10H2;2*1H
InChIKeyZGYRAJRCSXCZHE-UHFFFAOYSA-N
XLogP-0.46
TPSA64.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-1-[7-(2-sulfanylacetyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-sulfanyl-1-[7-(2-sulfanylacetyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanone;dihydrochloride (CID 90664923) is 2-sulfanyl-1-[7-(2-sulfanylacetyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-sulfanyl-1-[7-(2-sulfanylacetyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-sulfanyl-1-[7-(2-sulfanylacetyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanone;dihydrochloride is Cl.Cl.O=C(CS)N1CCNCCN(C(=O)CS)CCNCC1.
What is the InChIKey of 2-sulfanyl-1-[7-(2-sulfanylacetyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanone;dihydrochloride?
The InChIKey is ZGYRAJRCSXCZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S2.2ClH/c17-11(9-19)15-5-1-13-2-6-16(12(18)10-20)8-4-14-3-7-15;;/h13-14,19-20H,1-10H2;2*1H.
What are the key properties of 2-sulfanyl-1-[7-(2-sulfanylacetyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanone;dihydrochloride?
2-sulfanyl-1-[7-(2-sulfanylacetyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanone;dihydrochloride has a molecular weight of 393.41 g/mol, XLogP of -0.46, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-1-[7-(2-sulfanylacetyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 90664923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).