1,2-dithia-5,8,11,14,17-pentazacycloicosane

C13H31N5S2 — CID 22285756

IUPAC1,2-dithia-5,8,11,14,17-pentazacycloicosane
SMILESC1CNCCNCCNCCNCCNCCSSC1
InChIInChI=1S/C13H31N5S2/c1-2-14-3-4-15-5-6-16-7-8-17-9-10-18-11-13-20-19-12-1/h14-18H,1-13H2
InChIKeyYMLCSZGSWPNMHK-UHFFFAOYSA-N
MW321.56 g/mol
LogP-0.28
Rot. Bonds

About 1,2-dithia-5,8,11,14,17-pentazacycloicosane

1,2-dithia-5,8,11,14,17-pentazacycloicosane (PubChem CID 22285756) has the molecular formula C13H31N5S2 and a molecular weight of 321.56 g/mol. Its IUPAC name is 1,2-dithia-5,8,11,14,17-pentazacycloicosane.

Molecular Properties

Compound Name1,2-dithia-5,8,11,14,17-pentazacycloicosane
PubChem CID22285756
Molecular FormulaC13H31N5S2
Molecular Weight321.56 g/mol
Exact Mass321.20
IUPAC Name1,2-dithia-5,8,11,14,17-pentazacycloicosane
SMILESC1CNCCNCCNCCNCCNCCSSC1
InChIInChI=1S/C13H31N5S2/c1-2-14-3-4-15-5-6-16-7-8-17-9-10-18-11-13-20-19-12-1/h14-18H,1-13H2
InChIKeyYMLCSZGSWPNMHK-UHFFFAOYSA-N
XLogP-0.28
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.56
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dithia-5,8,11,14,17-pentazacycloicosane?
The IUPAC name of 1,2-dithia-5,8,11,14,17-pentazacycloicosane (CID 22285756) is 1,2-dithia-5,8,11,14,17-pentazacycloicosane.
What is the SMILES notation for 1,2-dithia-5,8,11,14,17-pentazacycloicosane?
The canonical SMILES for 1,2-dithia-5,8,11,14,17-pentazacycloicosane is C1CNCCNCCNCCNCCNCCSSC1.
What is the InChIKey of 1,2-dithia-5,8,11,14,17-pentazacycloicosane?
The InChIKey is YMLCSZGSWPNMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31N5S2/c1-2-14-3-4-15-5-6-16-7-8-17-9-10-18-11-13-20-19-12-1/h14-18H,1-13H2.
What are the key properties of 1,2-dithia-5,8,11,14,17-pentazacycloicosane?
1,2-dithia-5,8,11,14,17-pentazacycloicosane has a molecular weight of 321.56 g/mol, XLogP of -0.28, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dithia-5,8,11,14,17-pentazacycloicosane is sourced from PubChem (CID 22285756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).