N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine

C6H16N2S3 — CID 22961184

IUPACN'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine
SMILESCCSNCCNCSSC
InChIInChI=1S/C6H16N2S3/c1-3-10-8-5-4-7-6-11-9-2/h7-8H,3-6H2,1-2H3
InChIKeyPHSWLXPONOOHPF-UHFFFAOYSA-N
MW212.41 g/mol
LogP1.80
Rot. Bonds8

About N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine

N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine (PubChem CID 22961184) has the molecular formula C6H16N2S3 and a molecular weight of 212.41 g/mol. Its IUPAC name is N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine
PubChem CID22961184
Molecular FormulaC6H16N2S3
Molecular Weight212.41 g/mol
Exact Mass212.05
IUPAC NameN'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine
SMILESCCSNCCNCSSC
InChIInChI=1S/C6H16N2S3/c1-3-10-8-5-4-7-6-11-9-2/h7-8H,3-6H2,1-2H3
InChIKeyPHSWLXPONOOHPF-UHFFFAOYSA-N
XLogP1.80
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.41
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine (CID 22961184) is N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine is CCSNCCNCSSC.
What is the InChIKey of N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine?
The InChIKey is PHSWLXPONOOHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2S3/c1-3-10-8-5-4-7-6-11-9-2/h7-8H,3-6H2,1-2H3.
What are the key properties of N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine?
N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine has a molecular weight of 212.41 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 22961184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).