2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid

C10H11NO3S2 — CID 87704433

IUPAC2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid
SMILESO=C(O)C(S)NC(=O)C(S)c1ccccc1
InChIInChI=1S/C10H11NO3S2/c12-8(11-9(16)10(13)14)7(15)6-4-2-1-3-5-6/h1-5,7,9,15-16H,(H,11,12)(H,13,14)
InChIKeyVLPFXWLCPWVQFI-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.11
Rot. Bonds4

About 2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid

2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid (PubChem CID 87704433) has the molecular formula C10H11NO3S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid
PubChem CID87704433
Molecular FormulaC10H11NO3S2
Molecular Weight257.34 g/mol
Exact Mass257.02
IUPAC Name2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid
SMILESO=C(O)C(S)NC(=O)C(S)c1ccccc1
InChIInChI=1S/C10H11NO3S2/c12-8(11-9(16)10(13)14)7(15)6-4-2-1-3-5-6/h1-5,7,9,15-16H,(H,11,12)(H,13,14)
InChIKeyVLPFXWLCPWVQFI-UHFFFAOYSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sulfanyl 2-phenyl-2-sulfanylacetate
CID 174405012
2-phenyl-2-sulfanylacetamide
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N-benzhydryl-2-sulfanylpropanamide
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(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299
2-amino-2-phenylacetic acid;benzene
CID 18446848
3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid
CID 162160697
CID 172809734
CID 172809734
2-phenyl-3-sulfanylbutanoic acid
CID 22460484
2-(methylamino)-N-[(1S)-1-phenylethyl]propanamide
CID 63870086
2-(methylamino)-N-[(1R)-1-phenylethyl]propanamide
CID 78953244
(2R)-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoic acid
CID 14503812
(2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid
CID 57302331

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid?
The IUPAC name of 2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid (CID 87704433) is 2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid.
What is the SMILES notation for 2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid?
The canonical SMILES for 2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid is O=C(O)C(S)NC(=O)C(S)c1ccccc1.
What is the InChIKey of 2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid?
The InChIKey is VLPFXWLCPWVQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S2/c12-8(11-9(16)10(13)14)7(15)6-4-2-1-3-5-6/h1-5,7,9,15-16H,(H,11,12)(H,13,14).
What are the key properties of 2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid?
2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid has a molecular weight of 257.34 g/mol, XLogP of 1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid is sourced from PubChem (CID 87704433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).