1,8-dithia-3,6,10,13-tetrazacyclotetradecane

C8H20N4S2 — CID 138376812

IUPAC1,8-dithia-3,6,10,13-tetrazacyclotetradecane
SMILESC1CNCSCNCCNCSCN1
InChIInChI=1S/C8H20N4S2/c1-2-10-6-14-8-12-4-3-11-7-13-5-9-1/h9-12H,1-8H2
InChIKeyODGOCCVIBUGHPX-UHFFFAOYSA-N
MW236.41 g/mol
LogP-0.35
Rot. Bonds

About 1,8-dithia-3,6,10,13-tetrazacyclotetradecane

1,8-dithia-3,6,10,13-tetrazacyclotetradecane (PubChem CID 138376812) has the molecular formula C8H20N4S2 and a molecular weight of 236.41 g/mol. Its IUPAC name is 1,8-dithia-3,6,10,13-tetrazacyclotetradecane.

Molecular Properties

Compound Name1,8-dithia-3,6,10,13-tetrazacyclotetradecane
PubChem CID138376812
Molecular FormulaC8H20N4S2
Molecular Weight236.41 g/mol
Exact Mass236.11
IUPAC Name1,8-dithia-3,6,10,13-tetrazacyclotetradecane
SMILESC1CNCSCNCCNCSCN1
InChIInChI=1S/C8H20N4S2/c1-2-10-6-14-8-12-4-3-11-7-13-5-9-1/h9-12H,1-8H2
InChIKeyODGOCCVIBUGHPX-UHFFFAOYSA-N
XLogP-0.35
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.41
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[(methyldisulfanyl)methyl]-N-(methylsulfanylmethyl)ethane-1,2-diamine
CID 58816592
N'-[(methyldisulfanyl)methyl]-N-(methylsulfanylmethyl)ethane-1,2-diamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
CID 90969170
methane;N'-[(methyldisulfanyl)methyl]-N-(methylsulfanylmethyl)ethane-1,2-diamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
CID 157609788
N',N'-dimethyl-N-(methylsulfinothioylmethyl)ethane-1,2-diamine
CID 166978104
N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methyl]-N'-methylethane-1,2-diamine
CID 170954464
N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine
CID 170954471
N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methyl]-N-methylethane-1,2-diamine
CID 171794529
N'-[[(2-aminoethylamino)methyldisulfanyl]methyl]ethane-1,2-diamine
CID 174672019

Frequently Asked Questions

What is the IUPAC name of 1,8-dithia-3,6,10,13-tetrazacyclotetradecane?
The IUPAC name of 1,8-dithia-3,6,10,13-tetrazacyclotetradecane (CID 138376812) is 1,8-dithia-3,6,10,13-tetrazacyclotetradecane.
What is the SMILES notation for 1,8-dithia-3,6,10,13-tetrazacyclotetradecane?
The canonical SMILES for 1,8-dithia-3,6,10,13-tetrazacyclotetradecane is C1CNCSCNCCNCSCN1.
What is the InChIKey of 1,8-dithia-3,6,10,13-tetrazacyclotetradecane?
The InChIKey is ODGOCCVIBUGHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N4S2/c1-2-10-6-14-8-12-4-3-11-7-13-5-9-1/h9-12H,1-8H2.
What are the key properties of 1,8-dithia-3,6,10,13-tetrazacyclotetradecane?
1,8-dithia-3,6,10,13-tetrazacyclotetradecane has a molecular weight of 236.41 g/mol, XLogP of -0.35, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dithia-3,6,10,13-tetrazacyclotetradecane is sourced from PubChem (CID 138376812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).