S-benzyl (2R)-2,3-dihydroxypropanethioate

C10H12O3S — CID 14527803

IUPACS-benzyl (2R)-2,3-dihydroxypropanethioate
SMILESO=C(SCc1ccccc1)[C@H](O)CO
InChIInChI=1S/C10H12O3S/c11-6-9(12)10(13)14-7-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2/t9-/m1/s1
InChIKeyKAIPTHGKBJJKDN-SECBINFHSA-N
MW212.27 g/mol
LogP0.80
Rot. Bonds4

About S-benzyl (2R)-2,3-dihydroxypropanethioate

S-benzyl (2R)-2,3-dihydroxypropanethioate (PubChem CID 14527803) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is S-benzyl (2R)-2,3-dihydroxypropanethioate.

Molecular Properties

Compound NameS-benzyl (2R)-2,3-dihydroxypropanethioate
PubChem CID14527803
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC NameS-benzyl (2R)-2,3-dihydroxypropanethioate
SMILESO=C(SCc1ccccc1)[C@H](O)CO
InChIInChI=1S/C10H12O3S/c11-6-9(12)10(13)14-7-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2/t9-/m1/s1
InChIKeyKAIPTHGKBJJKDN-SECBINFHSA-N
XLogP0.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-benzyl 2-hydroxypropanethioate
CID 303545
3-(Benzylsulfanyl)propan-1-ol
CID 346012
1-(Benzylthio)-3-methoxy-2-propanol
CID 5338951
(2R)-4-benzylsulfanylbutan-2-ol
CID 13204362
1-(Benzylsulfanyl)propan-2-ol
CID 13204331
1,4-di-S-benzyl-d,l-dithiothreitol
CID 85266337
3-[1-(2,6-Difluorophenyl)ethylsulfanyl]propane-1,2-diol
CID 71862759
3-[(4-Fluorophenyl)methylsulfanyl]propane-1,2-diol
CID 71862902
4-[(4-Fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid
CID 22388912
(2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid
CID 167466513
3-(Phenylmethanesulfinyl)propane-1,2-diol
CID 343188
S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate
CID 10883077

Frequently Asked Questions

What is the IUPAC name of S-benzyl (2R)-2,3-dihydroxypropanethioate?
The IUPAC name of S-benzyl (2R)-2,3-dihydroxypropanethioate (CID 14527803) is S-benzyl (2R)-2,3-dihydroxypropanethioate.
What is the SMILES notation for S-benzyl (2R)-2,3-dihydroxypropanethioate?
The canonical SMILES for S-benzyl (2R)-2,3-dihydroxypropanethioate is O=C(SCc1ccccc1)[C@H](O)CO.
What is the InChIKey of S-benzyl (2R)-2,3-dihydroxypropanethioate?
The InChIKey is KAIPTHGKBJJKDN-SECBINFHSA-N. The full InChI is InChI=1S/C10H12O3S/c11-6-9(12)10(13)14-7-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2/t9-/m1/s1.
What are the key properties of S-benzyl (2R)-2,3-dihydroxypropanethioate?
S-benzyl (2R)-2,3-dihydroxypropanethioate has a molecular weight of 212.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl (2R)-2,3-dihydroxypropanethioate is sourced from PubChem (CID 14527803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).