1,4,10,13-tetrathia-7,16-diazacyclooctadecane

C12H26N2S4 — CID 560494

IUPAC1,4,10,13-tetrathia-7,16-diazacyclooctadecane
SMILESC1CSCCSCCNCCSCCSCCN1
InChIInChI=1S/C12H26N2S4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h13-14H,1-12H2
InChIKeyHDQRZGDWLMSBSD-UHFFFAOYSA-N
MW326.62 g/mol
LogP2.11
Rot. Bonds

About 1,4,10,13-tetrathia-7,16-diazacyclooctadecane

1,4,10,13-tetrathia-7,16-diazacyclooctadecane (PubChem CID 560494) has the molecular formula C12H26N2S4 and a molecular weight of 326.62 g/mol. Its IUPAC name is 1,4,10,13-tetrathia-7,16-diazacyclooctadecane.

Molecular Properties

Compound Name1,4,10,13-tetrathia-7,16-diazacyclooctadecane
PubChem CID560494
Molecular FormulaC12H26N2S4
Molecular Weight326.62 g/mol
Exact Mass326.10
IUPAC Name1,4,10,13-tetrathia-7,16-diazacyclooctadecane
SMILESC1CSCCSCCNCCSCCSCCN1
InChIInChI=1S/C12H26N2S4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h13-14H,1-12H2
InChIKeyHDQRZGDWLMSBSD-UHFFFAOYSA-N
XLogP2.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4,10,13-tetrathia-7,16-diazacyclooctadecane?
The IUPAC name of 1,4,10,13-tetrathia-7,16-diazacyclooctadecane (CID 560494) is 1,4,10,13-tetrathia-7,16-diazacyclooctadecane.
What is the SMILES notation for 1,4,10,13-tetrathia-7,16-diazacyclooctadecane?
The canonical SMILES for 1,4,10,13-tetrathia-7,16-diazacyclooctadecane is C1CSCCSCCNCCSCCSCCN1.
What is the InChIKey of 1,4,10,13-tetrathia-7,16-diazacyclooctadecane?
The InChIKey is HDQRZGDWLMSBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h13-14H,1-12H2.
What are the key properties of 1,4,10,13-tetrathia-7,16-diazacyclooctadecane?
1,4,10,13-tetrathia-7,16-diazacyclooctadecane has a molecular weight of 326.62 g/mol, XLogP of 2.11, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,10,13-tetrathia-7,16-diazacyclooctadecane is sourced from PubChem (CID 560494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).