3-phenylsulfanylbutane-1,2,4-triol

C10H14O3S — CID 54001701

IUPAC3-phenylsulfanylbutane-1,2,4-triol
SMILESOCC(O)C(CO)Sc1ccccc1
InChIInChI=1S/C10H14O3S/c11-6-9(13)10(7-12)14-8-4-2-1-3-5-8/h1-5,9-13H,6-7H2
InChIKeyALJOILQOWJILAH-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.49
Rot. Bonds5

About 3-phenylsulfanylbutane-1,2,4-triol

3-phenylsulfanylbutane-1,2,4-triol (PubChem CID 54001701) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-phenylsulfanylbutane-1,2,4-triol.

Molecular Properties

Compound Name3-phenylsulfanylbutane-1,2,4-triol
PubChem CID54001701
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name3-phenylsulfanylbutane-1,2,4-triol
SMILESOCC(O)C(CO)Sc1ccccc1
InChIInChI=1S/C10H14O3S/c11-6-9(13)10(7-12)14-8-4-2-1-3-5-8/h1-5,9-13H,6-7H2
InChIKeyALJOILQOWJILAH-UHFFFAOYSA-N
XLogP0.49
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-4-phenylmethoxy-2-phenylsulfanylbutane-1,3-diol
CID 11243648
3-amino-4-methyl-2-phenylsulfanylpentan-1-ol
CID 114369992
(2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol
CID 101017386
2-phenyl-2-phenylsulfanylethanol
CID 11264720
3-phenyl-2-phenylsulfanylpropan-1-ol
CID 14744646
3-hydroxy-4-phenylsulfanylpentanoic acid
CID 142656937
(2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexan-1-ol
CID 10428506
2-hydroxyacetic acid;2-hydroxy-2-phenylsulfanylacetic acid
CID 67936017
2-phenylsulfanyl-2-triphenylsilylethanol
CID 10938546
(2S,3R)-2-phenylsulfanyl-1-trimethylsilyloxyhexan-3-ol
CID 10891872
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylbutane-1,2,4-triol?
The IUPAC name of 3-phenylsulfanylbutane-1,2,4-triol (CID 54001701) is 3-phenylsulfanylbutane-1,2,4-triol.
What is the SMILES notation for 3-phenylsulfanylbutane-1,2,4-triol?
The canonical SMILES for 3-phenylsulfanylbutane-1,2,4-triol is OCC(O)C(CO)Sc1ccccc1.
What is the InChIKey of 3-phenylsulfanylbutane-1,2,4-triol?
The InChIKey is ALJOILQOWJILAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c11-6-9(13)10(7-12)14-8-4-2-1-3-5-8/h1-5,9-13H,6-7H2.
What are the key properties of 3-phenylsulfanylbutane-1,2,4-triol?
3-phenylsulfanylbutane-1,2,4-triol has a molecular weight of 214.29 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylbutane-1,2,4-triol is sourced from PubChem (CID 54001701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).