(2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole

C28H43NO4S2 — CID 70129115

IUPAC(2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.N[C@H](CO)CSCc1ccccc1
InChIInChI=1S/C18H28O3S.C10H15NOS/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;11-10(6-12)8-13-7-9-4-2-1-3-5-9/h9-10,13,15H,3-8,11-12,14H2,1-2H3;1-5,10,12H,6-8,11H2/t;10-/m.1/s1
InChIKeyBXTHVMTZYOSCQL-RLGBJRSSSA-N
MW521.79 g/mol
LogP5.69
Rot. Bonds15

About (2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole

(2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (PubChem CID 70129115) has the molecular formula C28H43NO4S2 and a molecular weight of 521.79 g/mol. Its IUPAC name is (2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.

Molecular Properties

Compound Name(2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
PubChem CID70129115
Molecular FormulaC28H43NO4S2
Molecular Weight521.79 g/mol
Exact Mass521.26
IUPAC Name(2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.N[C@H](CO)CSCc1ccccc1
InChIInChI=1S/C18H28O3S.C10H15NOS/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;11-10(6-12)8-13-7-9-4-2-1-3-5-9/h9-10,13,15H,3-8,11-12,14H2,1-2H3;1-5,10,12H,6-8,11H2/t;10-/m.1/s1
InChIKeyBXTHVMTZYOSCQL-RLGBJRSSSA-N
XLogP5.69
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.79
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole with MolForge

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Launch Full Analysis

Related Compounds

ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66735011
5-[(2S)-2-[(R)-octylsulfinyl]propyl]-1,3-benzodioxole
CID 76972115
acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67866226
2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66608230
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol
CID 67943301
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride
CID 87207427
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid
CID 69288438
acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid
CID 67858847
1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67687436
2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66586574
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane
CID 173480293
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;piperidine
CID 22935367

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The IUPAC name of (2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (CID 70129115) is (2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.
What is the SMILES notation for (2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The canonical SMILES for (2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.N[C@H](CO)CSCc1ccccc1.
What is the InChIKey of (2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The InChIKey is BXTHVMTZYOSCQL-RLGBJRSSSA-N. The full InChI is InChI=1S/C18H28O3S.C10H15NOS/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;11-10(6-12)8-13-7-9-4-2-1-3-5-9/h9-10,13,15H,3-8,11-12,14H2,1-2H3;1-5,10,12H,6-8,11H2/t;10-/m.1/s1.
What are the key properties of (2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
(2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole has a molecular weight of 521.79 g/mol, XLogP of 5.69, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is sourced from PubChem (CID 70129115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).