(1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol

C17H21NO2S — CID 11301148

IUPAC(1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol
SMILESCSc1ccc([C@H](O)[C@H](CO)NCc2ccccc2)cc1
InChIInChI=1S/C17H21NO2S/c1-21-15-9-7-14(8-10-15)17(20)16(12-19)18-11-13-5-3-2-4-6-13/h2-10,16-20H,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyXVQMBLAYQPMXLB-IRXDYDNUSA-N
MW303.43 g/mol
LogP2.59
Rot. Bonds7

About (1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol

(1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol (PubChem CID 11301148) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is (1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol
PubChem CID11301148
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name(1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol
SMILESCSc1ccc([C@H](O)[C@H](CO)NCc2ccccc2)cc1
InChIInChI=1S/C17H21NO2S/c1-21-15-9-7-14(8-10-15)17(20)16(12-19)18-11-13-5-3-2-4-6-13/h2-10,16-20H,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyXVQMBLAYQPMXLB-IRXDYDNUSA-N
XLogP2.59
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol
CID 160710690
N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 60709682
N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide
CID 71803886
1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea
CID 97417039
(3R)-3-[(4-methylsulfanylphenyl)methylamino]-3-phenylpropan-1-ol
CID 111449945
N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide
CID 11278979
ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate
CID 10924124
[(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium
CID 25272386
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247
2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
CID 2979936
2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride
CID 165361609
4-[2-(benzylamino)-1-hydroxypropyl]phenol
CID 78021980

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol?
The IUPAC name of (1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol (CID 11301148) is (1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol.
What is the SMILES notation for (1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol?
The canonical SMILES for (1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol is CSc1ccc([C@H](O)[C@H](CO)NCc2ccccc2)cc1.
What is the InChIKey of (1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol?
The InChIKey is XVQMBLAYQPMXLB-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-21-15-9-7-14(8-10-15)17(20)16(12-19)18-11-13-5-3-2-4-6-13/h2-10,16-20H,11-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of (1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol?
(1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol has a molecular weight of 303.43 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol is sourced from PubChem (CID 11301148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).