2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine

C20H28N2S4 — CID 6431756

IUPAC2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
SMILESc1ccc(SCCNCCSSCCNCCSc2ccccc2)cc1
InChIInChI=1S/C20H28N2S4/c1-3-7-19(8-4-1)23-15-11-21-13-17-25-26-18-14-22-12-16-24-20-9-5-2-6-10-20/h1-10,21-22H,11-18H2
InChIKeyMYVBHIJAPZZFEK-UHFFFAOYSA-N
MW424.73 g/mol
LogP5.13
Rot. Bonds15

About 2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine

2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine (PubChem CID 6431756) has the molecular formula C20H28N2S4 and a molecular weight of 424.73 g/mol. Its IUPAC name is 2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine.

Molecular Properties

Compound Name2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
PubChem CID6431756
Molecular FormulaC20H28N2S4
Molecular Weight424.73 g/mol
Exact Mass424.11
IUPAC Name2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
SMILESc1ccc(SCCNCCSSCCNCCSc2ccccc2)cc1
InChIInChI=1S/C20H28N2S4/c1-3-7-19(8-4-1)23-15-11-21-13-17-25-26-18-14-22-12-16-24-20-9-5-2-6-10-20/h1-10,21-22H,11-18H2
InChIKeyMYVBHIJAPZZFEK-UHFFFAOYSA-N
XLogP5.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.73
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-phenylsulfanylethyl)ethane-1,2-diamine;dihydrochloride
CID 11708797
2-methoxy-N-(2-phenylsulfanylethyl)ethanamine
CID 60721151
4-bromo-N-(2-phenylsulfanylethyl)butan-1-amine
CID 106844751
3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine
CID 60669246
N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride
CID 45261767
N-(2-phenylsulfanylethyl)prop-2-en-1-amine
CID 15314258
5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine
CID 113327389
2-(2-phenylsulfanylethylamino)ethylurea
CID 83113958
4-(2-phenylsulfanylethylamino)butanamide
CID 79214062
2-(3-methoxypropoxy)-N-(2-phenylsulfanylethyl)ethanamine
CID 103178650
2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine
CID 62698407
2-phenyl-N-(2-phenylsulfanylethyl)propan-1-amine
CID 60664680

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine?
The IUPAC name of 2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine (CID 6431756) is 2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine.
What is the SMILES notation for 2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine?
The canonical SMILES for 2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine is c1ccc(SCCNCCSSCCNCCSc2ccccc2)cc1.
What is the InChIKey of 2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine?
The InChIKey is MYVBHIJAPZZFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2S4/c1-3-7-19(8-4-1)23-15-11-21-13-17-25-26-18-14-22-12-16-24-20-9-5-2-6-10-20/h1-10,21-22H,11-18H2.
What are the key properties of 2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine?
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine has a molecular weight of 424.73 g/mol, XLogP of 5.13, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine is sourced from PubChem (CID 6431756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).