[(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium

C10H16NO2S+ — CID 25272386

IUPAC[(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium
SMILESCSc1ccc([C@H](O)[C@H]([NH3+])CO)cc1
InChIInChI=1S/C10H15NO2S/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/p+1/t9-,10+/m1/s1
InChIKeyIULJJGJXIGQINK-ZJUUUORDSA-O
MW214.31 g/mol
LogP0.04
Rot. Bonds4

About [(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium

[(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium (PubChem CID 25272386) has the molecular formula C10H16NO2S+ and a molecular weight of 214.31 g/mol. Its IUPAC name is [(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium.

Molecular Properties

Compound Name[(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium
PubChem CID25272386
Molecular FormulaC10H16NO2S+
Molecular Weight214.31 g/mol
Exact Mass214.09
IUPAC Name[(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium
SMILESCSc1ccc([C@H](O)[C@H]([NH3+])CO)cc1
InChIInChI=1S/C10H15NO2S/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/p+1/t9-,10+/m1/s1
InChIKeyIULJJGJXIGQINK-ZJUUUORDSA-O
XLogP0.04
TPSA68.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium
CID 137333878
1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene
CID 15747198
(1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol
CID 11301148
1-(4-methylsulfanylphenyl)propan-1-ol
CID 55269333
ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate
CID 10924124
2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol
CID 116945647
2-methyl-1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 82264442
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol
CID 113247027
N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide
CID 11278979
(R)-(4-bromophenyl)-(4-methylsulfanylphenyl)methanol
CID 97056034
(1S,2S)-1-amino-1-(4-methylsulfanylphenyl)propan-2-ol
CID 55270641

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium?
The IUPAC name of [(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium (CID 25272386) is [(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium.
What is the SMILES notation for [(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium?
The canonical SMILES for [(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium is CSc1ccc([C@H](O)[C@H]([NH3+])CO)cc1.
What is the InChIKey of [(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium?
The InChIKey is IULJJGJXIGQINK-ZJUUUORDSA-O. The full InChI is InChI=1S/C10H15NO2S/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/p+1/t9-,10+/m1/s1.
What are the key properties of [(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium?
[(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium has a molecular weight of 214.31 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium is sourced from PubChem (CID 25272386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).