(2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene

C12H16N2O2S2 — CID 130226504

IUPAC(2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene
SMILESN[C@@H](CS)C(=O)O.S=C=NCCc1ccccc1
InChIInChI=1S/C9H9NS.C3H7NO2S/c11-8-10-7-6-9-4-2-1-3-5-9;4-2(1-7)3(5)6/h1-5H,6-7H2;2,7H,1,4H2,(H,5,6)/t;2-/m.0/s1
InChIKeyTZGGDVIZNCINIA-WNQIDUERSA-N
MW284.41 g/mol
LogP1.66
Rot. Bonds5

About (2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene

(2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene (PubChem CID 130226504) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is (2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene.

Molecular Properties

Compound Name(2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene
PubChem CID130226504
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name(2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene
SMILESN[C@@H](CS)C(=O)O.S=C=NCCc1ccccc1
InChIInChI=1S/C9H9NS.C3H7NO2S/c11-8-10-7-6-9-4-2-1-3-5-9;4-2(1-7)3(5)6/h1-5H,6-7H2;2,7H,1,4H2,(H,5,6)/t;2-/m.0/s1
InChIKeyTZGGDVIZNCINIA-WNQIDUERSA-N
XLogP1.66
TPSA75.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene
CID 175338677
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 175319779
2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid
CID 11371163
CID 87623250
CID 87623250
2-amino-3-sulfanylpropanoic acid;hydrofluoride
CID 174867150
2-amino-3-sulfanylpropanoic acid;molecular oxygen
CID 141222911
2-amino-3-sulfanylpropanoic acid chloride
CID 22609099
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene?
The IUPAC name of (2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene (CID 130226504) is (2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene.
What is the SMILES notation for (2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene?
The canonical SMILES for (2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene is N[C@@H](CS)C(=O)O.S=C=NCCc1ccccc1.
What is the InChIKey of (2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene?
The InChIKey is TZGGDVIZNCINIA-WNQIDUERSA-N. The full InChI is InChI=1S/C9H9NS.C3H7NO2S/c11-8-10-7-6-9-4-2-1-3-5-9;4-2(1-7)3(5)6/h1-5H,6-7H2;2,7H,1,4H2,(H,5,6)/t;2-/m.0/s1.
What are the key properties of (2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene?
(2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene has a molecular weight of 284.41 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene is sourced from PubChem (CID 130226504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).