N'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine

C8H16N2S2 — CID 174292869

IUPACN'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine
SMILESCNCCNCC1=CSCCS1
InChIInChI=1S/C8H16N2S2/c1-9-2-3-10-6-8-7-11-4-5-12-8/h7,9-10H,2-6H2,1H3
InChIKeyQCZJGWGDRRHXRC-UHFFFAOYSA-N
MW204.36 g/mol
LogP1.12
Rot. Bonds5

About N'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine

N'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine (PubChem CID 174292869) has the molecular formula C8H16N2S2 and a molecular weight of 204.36 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine
PubChem CID174292869
Molecular FormulaC8H16N2S2
Molecular Weight204.36 g/mol
Exact Mass204.08
IUPAC NameN'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine
SMILESCNCCNCC1=CSCCS1
InChIInChI=1S/C8H16N2S2/c1-9-2-3-10-6-8-7-11-4-5-12-8/h7,9-10H,2-6H2,1H3
InChIKeyQCZJGWGDRRHXRC-UHFFFAOYSA-N
XLogP1.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine?
The IUPAC name of N'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine (CID 174292869) is N'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine is CNCCNCC1=CSCCS1.
What is the InChIKey of N'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine?
The InChIKey is QCZJGWGDRRHXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S2/c1-9-2-3-10-6-8-7-11-4-5-12-8/h7,9-10H,2-6H2,1H3.
What are the key properties of N'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine?
N'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine has a molecular weight of 204.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 174292869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).