[(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene

C9H13NO3S2 — CID 101118668

IUPAC[(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene
SMILESC[C@@H](N)[C@@H](SS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C9H13NO3S2/c1-7(10)9(14-15(11,12)13)8-5-3-2-4-6-8/h2-7,9H,10H2,1H3,(H,11,12,13)/t7-,9-/m1/s1
InChIKeyIAOHVAANEKOGRU-VXNVDRBHSA-N
MW247.34 g/mol
LogP1.61
Rot. Bonds4

About [(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene

[(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene (PubChem CID 101118668) has the molecular formula C9H13NO3S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is [(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene.

Molecular Properties

Compound Name[(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene
PubChem CID101118668
Molecular FormulaC9H13NO3S2
Molecular Weight247.34 g/mol
Exact Mass247.03
IUPAC Name[(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene
SMILESC[C@@H](N)[C@@H](SS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C9H13NO3S2/c1-7(10)9(14-15(11,12)13)8-5-3-2-4-6-8/h2-7,9H,10H2,1H3,(H,11,12,13)/t7-,9-/m1/s1
InChIKeyIAOHVAANEKOGRU-VXNVDRBHSA-N
XLogP1.61
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-2-amino-1-phenylpropane-1-sulfonic acid
CID 96955814
(1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid
CID 50914072
phenylmethanediamine;sulfuric acid
CID 173298028
1-phenylethanesulfonic acid
CID 10997746
1-phenylethanesulfonic acid;hydrochloride
CID 174640646
cumene;sulfurochloridic acid
CID 23037521
1-(4-methylphenyl)sulfanyl-1-phenylpropan-2-amine
CID 55017283
2-amino-1-phenylpropane-1-sulfonyl fluoride
CID 87118125
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
1-aminoethyl(phenyl)sulfamic acid
CID 69248805
3-amino-1-phenylpentane-1-sulfonic acid
CID 58052680
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene?
The IUPAC name of [(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene (CID 101118668) is [(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene.
What is the SMILES notation for [(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene?
The canonical SMILES for [(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene is C[C@@H](N)[C@@H](SS(=O)(=O)O)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene?
The InChIKey is IAOHVAANEKOGRU-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H13NO3S2/c1-7(10)9(14-15(11,12)13)8-5-3-2-4-6-8/h2-7,9H,10H2,1H3,(H,11,12,13)/t7-,9-/m1/s1.
What are the key properties of [(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene?
[(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene has a molecular weight of 247.34 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene is sourced from PubChem (CID 101118668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).