4-(2-phenylsulfanylethylsulfanyl)butan-2-amine

C12H19NS2 — CID 79222065

IUPAC4-(2-phenylsulfanylethylsulfanyl)butan-2-amine
SMILESCC(N)CCSCCSc1ccccc1
InChIInChI=1S/C12H19NS2/c1-11(13)7-8-14-9-10-15-12-5-3-2-4-6-12/h2-6,11H,7-10,13H2,1H3
InChIKeyYASUOGXWWQLBQK-UHFFFAOYSA-N
MW241.43 g/mol
LogP3.25
Rot. Bonds7

About 4-(2-phenylsulfanylethylsulfanyl)butan-2-amine

4-(2-phenylsulfanylethylsulfanyl)butan-2-amine (PubChem CID 79222065) has the molecular formula C12H19NS2 and a molecular weight of 241.43 g/mol. Its IUPAC name is 4-(2-phenylsulfanylethylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name4-(2-phenylsulfanylethylsulfanyl)butan-2-amine
PubChem CID79222065
Molecular FormulaC12H19NS2
Molecular Weight241.43 g/mol
Exact Mass241.10
IUPAC Name4-(2-phenylsulfanylethylsulfanyl)butan-2-amine
SMILESCC(N)CCSCCSc1ccccc1
InChIInChI=1S/C12H19NS2/c1-11(13)7-8-14-9-10-15-12-5-3-2-4-6-12/h2-6,11H,7-10,13H2,1H3
InChIKeyYASUOGXWWQLBQK-UHFFFAOYSA-N
XLogP3.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylmethoxyethylsulfanyl)butan-2-amine
CID 130536966
1-phenyl-3-phenylsulfanylpropan-1-amine
CID 132891646
2-[2-[2-(2-phenylsulfanylethylsulfanyl)ethoxy]ethylsulfanyl]ethylsulfanylbenzene
CID 100985455
(2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid
CID 107773078
3-(3-aminobutylsulfanyl)phenol
CID 84667848
2-(3-methylbutylsulfanyl)-1-phenylethanamine
CID 107754777
(2S)-2-amino-4-phenylsulfanylbutan-1-ol
CID 57263408
N-(3-aminobutyl)-2-phenylsulfanylacetamide
CID 63253683
2-phenylsulfanyl-1-(4-propan-2-ylphenyl)ethanamine
CID 64621935
2-(2-phenylsulfanylethylsulfanyl)propan-1-ol
CID 115882650
[3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene
CID 57070199
2-methyl-6-phenylsulfanylhexan-3-ol
CID 79228840

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylsulfanylethylsulfanyl)butan-2-amine?
The IUPAC name of 4-(2-phenylsulfanylethylsulfanyl)butan-2-amine (CID 79222065) is 4-(2-phenylsulfanylethylsulfanyl)butan-2-amine.
What is the SMILES notation for 4-(2-phenylsulfanylethylsulfanyl)butan-2-amine?
The canonical SMILES for 4-(2-phenylsulfanylethylsulfanyl)butan-2-amine is CC(N)CCSCCSc1ccccc1.
What is the InChIKey of 4-(2-phenylsulfanylethylsulfanyl)butan-2-amine?
The InChIKey is YASUOGXWWQLBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS2/c1-11(13)7-8-14-9-10-15-12-5-3-2-4-6-12/h2-6,11H,7-10,13H2,1H3.
What are the key properties of 4-(2-phenylsulfanylethylsulfanyl)butan-2-amine?
4-(2-phenylsulfanylethylsulfanyl)butan-2-amine has a molecular weight of 241.43 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylsulfanylethylsulfanyl)butan-2-amine is sourced from PubChem (CID 79222065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).