3-hydroxy-4-phenylsulfanylbutanoate

C10H11O3S- — CID 22646094

IUPAC3-hydroxy-4-phenylsulfanylbutanoate
SMILESO=C([O-])CC(O)CSc1ccccc1
InChIInChI=1S/C10H12O3S/c11-8(6-10(12)13)7-14-9-4-2-1-3-5-9/h1-5,8,11H,6-7H2,(H,12,13)/p-1
InChIKeyNVKZDVHWXPPYNI-UHFFFAOYSA-M
MW211.26 g/mol
LogP0.28
Rot. Bonds5

About 3-hydroxy-4-phenylsulfanylbutanoate

3-hydroxy-4-phenylsulfanylbutanoate (PubChem CID 22646094) has the molecular formula C10H11O3S- and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-hydroxy-4-phenylsulfanylbutanoate.

Molecular Properties

Compound Name3-hydroxy-4-phenylsulfanylbutanoate
PubChem CID22646094
Molecular FormulaC10H11O3S-
Molecular Weight211.26 g/mol
Exact Mass211.04
IUPAC Name3-hydroxy-4-phenylsulfanylbutanoate
SMILESO=C([O-])CC(O)CSc1ccccc1
InChIInChI=1S/C10H12O3S/c11-8(6-10(12)13)7-14-9-4-2-1-3-5-9/h1-5,8,11H,6-7H2,(H,12,13)/p-1
InChIKeyNVKZDVHWXPPYNI-UHFFFAOYSA-M
XLogP0.28
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356
potassium 2-phenylsulfanylacetate
CID 23690750
1-phenylsulfanyl-3-propan-2-yloxypropan-2-ol
CID 60670968
6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one
CID 10682258
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate
CID 22646099
1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol
CID 23389679
1-cyclopropyl-3-phenylsulfanylpropan-2-ol
CID 65142399
5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol
CID 65142111
(E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol
CID 10977115
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
(3S)-3-phenylbutanoate
CID 6950118

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-phenylsulfanylbutanoate?
The IUPAC name of 3-hydroxy-4-phenylsulfanylbutanoate (CID 22646094) is 3-hydroxy-4-phenylsulfanylbutanoate.
What is the SMILES notation for 3-hydroxy-4-phenylsulfanylbutanoate?
The canonical SMILES for 3-hydroxy-4-phenylsulfanylbutanoate is O=C([O-])CC(O)CSc1ccccc1.
What is the InChIKey of 3-hydroxy-4-phenylsulfanylbutanoate?
The InChIKey is NVKZDVHWXPPYNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O3S/c11-8(6-10(12)13)7-14-9-4-2-1-3-5-9/h1-5,8,11H,6-7H2,(H,12,13)/p-1.
What are the key properties of 3-hydroxy-4-phenylsulfanylbutanoate?
3-hydroxy-4-phenylsulfanylbutanoate has a molecular weight of 211.26 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-phenylsulfanylbutanoate is sourced from PubChem (CID 22646094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).