3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione

C18H15NO3S — CID 15525800

IUPAC3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione
SMILESO=c1c(S)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1=O
InChIInChI=1S/C18H15NO3S/c20-15(12-9-5-2-6-10-12)13(11-7-3-1-4-8-11)19-14-16(21)17(22)18(14)23/h1-10,13,15,19-20,23H/t13-,15+/m1/s1
InChIKeyXPDRTHRULXQOSD-HIFRSBDPSA-N
MW325.39 g/mol
LogP2.46
Rot. Bonds5

About 3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione

3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione (PubChem CID 15525800) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione
PubChem CID15525800
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione
SMILESO=c1c(S)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1=O
InChIInChI=1S/C18H15NO3S/c20-15(12-9-5-2-6-10-12)13(11-7-3-1-4-8-11)19-14-16(21)17(22)18(14)23/h1-10,13,15,19-20,23H/t13-,15+/m1/s1
InChIKeyXPDRTHRULXQOSD-HIFRSBDPSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 5468298
2,5-Bis((2-hydroxy-1-methyl-2-phenylethyl)amino)benzo-1,4-quinone
CID 495782
3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525791
3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525793
2-[(2-Hydroxy-1,2-diphenylethyl)amino]acetamide
CID 301993
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione
CID 14872894
beta-[(2-Hydroxyethyl)amino]-alpha-phenylbenzeneethanol
CID 234299
2-[(2-Hydroxy-1,2-diphenylethyl)amino]acetic acid
CID 14093654
(1R,2S)-2-carboxymethylamino-1,2-diphenylethanol
CID 14093656
(1S,2R)-2-carboxymethylamino-1,2-diphenylethanol
CID 14093658
2-[[(1S,2S)-2-hydroxy-1,2-diphenylethyl]amino]acetic acid
CID 14093660
6-[(2-Hydroxy-1,2-diphenylethyl)amino]hexan-1-ol
CID 14391191

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione (CID 15525800) is 3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione is O=c1c(S)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1=O.
What is the InChIKey of 3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione?
The InChIKey is XPDRTHRULXQOSD-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H15NO3S/c20-15(12-9-5-2-6-10-12)13(11-7-3-1-4-8-11)19-14-16(21)17(22)18(14)23/h1-10,13,15,19-20,23H/t13-,15+/m1/s1.
What are the key properties of 3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione?
3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione has a molecular weight of 325.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15525800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).