(1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol

C10H15NO4S2 — CID 90473582

IUPAC(1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol
SMILESO=S(O)(=S)OCCNC[C@@H](O)c1ccccc1
InChIInChI=1S/C10H15NO4S2/c12-10(9-4-2-1-3-5-9)8-11-6-7-15-17(13,14)16/h1-5,10-12H,6-8H2,(H,13,14,16)/t10-/m1/s1
InChIKeyDHNQNGVJDAXMBO-SNVBAGLBSA-N
MW277.37 g/mol
LogP0.46
Rot. Bonds7

About (1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol

(1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol (PubChem CID 90473582) has the molecular formula C10H15NO4S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol
PubChem CID90473582
Molecular FormulaC10H15NO4S2
Molecular Weight277.37 g/mol
Exact Mass277.04
IUPAC Name(1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol
SMILESO=S(O)(=S)OCCNC[C@@H](O)c1ccccc1
InChIInChI=1S/C10H15NO4S2/c12-10(9-4-2-1-3-5-9)8-11-6-7-15-17(13,14)16/h1-5,10-12H,6-8H2,(H,13,14,16)/t10-/m1/s1
InChIKeyDHNQNGVJDAXMBO-SNVBAGLBSA-N
XLogP0.46
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid
CID 87095458
(1R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1-phenylethanol
CID 902475
2-[2-[methyl(propan-2-yl)amino]ethylamino]-1-phenylethanol
CID 62642687
(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol
CID 93451131
(1S)-2-(hexylamino)-1-phenylethanol
CID 102581936
2-[6-(3,3-diphenylpropoxy)hexylamino]-1-phenylethanol
CID 67818674
2-(2-methylpropylamino)-1-phenylethanol
CID 3939463
2-(2-cyclohexyloxyethylamino)-1-phenylethanol
CID 55259175
2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride
CID 71297113
1-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethylamino)ethanol
CID 104760199
1-phenyl-2-(2-phenylpropylamino)ethanol
CID 17158257
(1R)-1-phenyl-2-(2-phenylpropylamino)ethanol
CID 67763390

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol?
The IUPAC name of (1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol (CID 90473582) is (1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol.
What is the SMILES notation for (1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol?
The canonical SMILES for (1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol is O=S(O)(=S)OCCNC[C@@H](O)c1ccccc1.
What is the InChIKey of (1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol?
The InChIKey is DHNQNGVJDAXMBO-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H15NO4S2/c12-10(9-4-2-1-3-5-9)8-11-6-7-15-17(13,14)16/h1-5,10-12H,6-8H2,(H,13,14,16)/t10-/m1/s1.
What are the key properties of (1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol?
(1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol has a molecular weight of 277.37 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol is sourced from PubChem (CID 90473582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).