3-amino-1-(3-aminophenyl)sulfanyl-4-phenylbutan-2-ol

C16H20N2OS — CID 79133849

IUPAC3-amino-1-(3-aminophenyl)sulfanyl-4-phenylbutan-2-ol
SMILESNc1cccc(SCC(O)C(N)Cc2ccccc2)c1
InChIInChI=1S/C16H20N2OS/c17-13-7-4-8-14(10-13)20-11-16(19)15(18)9-12-5-2-1-3-6-12/h1-8,10,15-16,19H,9,11,17-18H2
InChIKeyMISGPGZCKSSUER-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.29
Rot. Bonds6

About 3-amino-1-(3-aminophenyl)sulfanyl-4-phenylbutan-2-ol

3-amino-1-(3-aminophenyl)sulfanyl-4-phenylbutan-2-ol (PubChem CID 79133849) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-amino-1-(3-aminophenyl)sulfanyl-4-phenylbutan-2-ol.

Molecular Properties

Compound Name3-amino-1-(3-aminophenyl)sulfanyl-4-phenylbutan-2-ol
PubChem CID79133849
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name3-amino-1-(3-aminophenyl)sulfanyl-4-phenylbutan-2-ol
SMILESNc1cccc(SCC(O)C(N)Cc2ccccc2)c1
InChIInChI=1S/C16H20N2OS/c17-13-7-4-8-14(10-13)20-11-16(19)15(18)9-12-5-2-1-3-6-12/h1-8,10,15-16,19H,9,11,17-18H2
InChIKeyMISGPGZCKSSUER-UHFFFAOYSA-N
XLogP2.29
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-1,4-bis(phenylsulfanyl)butan-2-ol
CID 54276659
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973
(2S,3S)-3-amino-4-phenylbutane-1,2-diol;hydrochloride
CID 139714865
(2R,3R)-3-amino-1-chloro-4-phenylbutan-2-ol
CID 89399982
1-(3-aminophenyl)sulfanyl-2-phenylpropan-2-ol
CID 79134142
3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol
CID 66139079
benzyl 2-(3-aminophenyl)sulfanylacetate
CID 69441434
1-(3-aminophenyl)sulfanyl-3-cyclopentylpropan-2-ol
CID 103158873
1-(3-aminophenyl)-2-(3-methylphenyl)sulfanylethanol
CID 62267411
(3R,4S)-4-amino-3-hydroxy-5-phenylpentanenitrile
CID 70364729
(2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol
CID 57225946

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-aminophenyl)sulfanyl-4-phenylbutan-2-ol?
The IUPAC name of 3-amino-1-(3-aminophenyl)sulfanyl-4-phenylbutan-2-ol (CID 79133849) is 3-amino-1-(3-aminophenyl)sulfanyl-4-phenylbutan-2-ol.
What is the SMILES notation for 3-amino-1-(3-aminophenyl)sulfanyl-4-phenylbutan-2-ol?
The canonical SMILES for 3-amino-1-(3-aminophenyl)sulfanyl-4-phenylbutan-2-ol is Nc1cccc(SCC(O)C(N)Cc2ccccc2)c1.
What is the InChIKey of 3-amino-1-(3-aminophenyl)sulfanyl-4-phenylbutan-2-ol?
The InChIKey is MISGPGZCKSSUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c17-13-7-4-8-14(10-13)20-11-16(19)15(18)9-12-5-2-1-3-6-12/h1-8,10,15-16,19H,9,11,17-18H2.
What are the key properties of 3-amino-1-(3-aminophenyl)sulfanyl-4-phenylbutan-2-ol?
3-amino-1-(3-aminophenyl)sulfanyl-4-phenylbutan-2-ol has a molecular weight of 288.42 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-aminophenyl)sulfanyl-4-phenylbutan-2-ol is sourced from PubChem (CID 79133849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).