(2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine

C11H18N2S — CID 104867871

IUPAC(2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine
SMILESC[C@@H](CN)NCCSc1ccccc1
InChIInChI=1S/C11H18N2S/c1-10(9-12)13-7-8-14-11-5-3-2-4-6-11/h2-6,10,13H,7-9,12H2,1H3/t10-/m0/s1
InChIKeyIVHPHESVKMLMMX-JTQLQIEISA-N
MW210.35 g/mol
LogP1.72
Rot. Bonds6

About (2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine

(2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine (PubChem CID 104867871) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is (2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine
PubChem CID104867871
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name(2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine
SMILESC[C@@H](CN)NCCSc1ccccc1
InChIInChI=1S/C11H18N2S/c1-10(9-12)13-7-8-14-11-5-3-2-4-6-11/h2-6,10,13H,7-9,12H2,1H3/t10-/m0/s1
InChIKeyIVHPHESVKMLMMX-JTQLQIEISA-N
XLogP1.72
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine
CID 103109593
4-phenyl-N-(2-phenylsulfanylethyl)butan-2-amine
CID 60975904
methyl 2-(2-phenylsulfanylethylamino)propanoate
CID 20791940
1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine
CID 79223017
(2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol
CID 79249697
(1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine
CID 81409534
1-morpholin-4-yl-N-(2-phenylsulfanylethyl)propan-2-amine
CID 79222698
2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid
CID 79390894
1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine
CID 79222093
(1R)-1-cycloheptyl-N-(2-phenylsulfanylethyl)ethanamine
CID 81392929
(1R)-1-(3-methylphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 81360352
(1S)-1-(4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 81370951

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine?
The IUPAC name of (2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine (CID 104867871) is (2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine?
The canonical SMILES for (2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine is C[C@@H](CN)NCCSc1ccccc1.
What is the InChIKey of (2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine?
The InChIKey is IVHPHESVKMLMMX-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18N2S/c1-10(9-12)13-7-8-14-11-5-3-2-4-6-11/h2-6,10,13H,7-9,12H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine?
(2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine has a molecular weight of 210.35 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine is sourced from PubChem (CID 104867871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).