(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid

C13H18O3S — CID 10682384

IUPAC(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid
SMILESCCCC[C@@H](Sc1ccccc1)[C@@H](O)C(=O)O
InChIInChI=1S/C13H18O3S/c1-2-3-9-11(12(14)13(15)16)17-10-7-5-4-6-8-10/h4-8,11-12,14H,2-3,9H2,1H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyRWIJVSHCDBGXHN-VXGBXAGGSA-N
MW254.35 g/mol
LogP2.78
Rot. Bonds7

About (2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid

(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid (PubChem CID 10682384) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid
PubChem CID10682384
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid
SMILESCCCC[C@@H](Sc1ccccc1)[C@@H](O)C(=O)O
InChIInChI=1S/C13H18O3S/c1-2-3-9-11(12(14)13(15)16)17-10-7-5-4-6-8-10/h4-8,11-12,14H,2-3,9H2,1H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyRWIJVSHCDBGXHN-VXGBXAGGSA-N
XLogP2.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate
CID 100933056
2-phenylsulfanylheptanoic acid
CID 57359587
2-phenylsulfanyltetradecanoic acid
CID 15555175
methyl 2-phenylsulfanylhexanoate
CID 12957041
(4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol
CID 101124003
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
3-hydroxy-4-phenylsulfanylpentanoic acid
CID 142656937
(2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene
CID 11002050
3-phenylsulfanylhexan-2-one
CID 11117277
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one
CID 134874869
(2S,3R)-2-hydroxy-3-phenyl-3-phenylsulfanylpropanoic acid
CID 11550833

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid?
The IUPAC name of (2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid (CID 10682384) is (2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid.
What is the SMILES notation for (2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid?
The canonical SMILES for (2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid is CCCC[C@@H](Sc1ccccc1)[C@@H](O)C(=O)O.
What is the InChIKey of (2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid?
The InChIKey is RWIJVSHCDBGXHN-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H18O3S/c1-2-3-9-11(12(14)13(15)16)17-10-7-5-4-6-8-10/h4-8,11-12,14H,2-3,9H2,1H3,(H,15,16)/t11-,12-/m1/s1.
What are the key properties of (2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid?
(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid has a molecular weight of 254.35 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid is sourced from PubChem (CID 10682384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).