(2S,3S)-2-ethylbutane-1,3-diol

C6H14O2 — CID 87152899

IUPAC(2S,3S)-2-ethylbutane-1,3-diol
SMILESCC[C@@H](CO)[C@H](C)O
InChIInChI=1S/C6H14O2/c1-3-6(4-7)5(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyJULNEFHJBRHDSM-WDSKDSINSA-N
MW118.18 g/mol
LogP0.39
Rot. Bonds3

About (2S,3S)-2-ethylbutane-1,3-diol

(2S,3S)-2-ethylbutane-1,3-diol (PubChem CID 87152899) has the molecular formula C6H14O2 and a molecular weight of 118.18 g/mol. Its IUPAC name is (2S,3S)-2-ethylbutane-1,3-diol.

Molecular Properties

Compound Name(2S,3S)-2-ethylbutane-1,3-diol
PubChem CID87152899
Molecular FormulaC6H14O2
Molecular Weight118.18 g/mol
Exact Mass118.10
IUPAC Name(2S,3S)-2-ethylbutane-1,3-diol
SMILESCC[C@@H](CO)[C@H](C)O
InChIInChI=1S/C6H14O2/c1-3-6(4-7)5(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyJULNEFHJBRHDSM-WDSKDSINSA-N
XLogP0.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-2-ethylbutane-1,3-diol
CID 130733536
CID 90452338
CID 90452338
(3R)-3-(aminomethyl)pentan-2-ol
CID 141325021
2-ethyl-3-methylhexane-1,5-diol
CID 137353593
2-ethyl-4-propan-2-ylpentane-1,3,5-triol
CID 118683289
2-(ethylaminomethyl)butane-1,3-diol
CID 139939202
2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol
CID 88767613
2,3-diethyl-4-methylpentane-1,5-diol
CID 18956830
(2S,3R)-2-ethyl-4-methyl-3-sulfanylpentan-1-ol
CID 124931968
1-amino-3-ethylpentane-1,4-diol
CID 57220298
(3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one
CID 126670723
2-ethyl-3-(2-hydroxyethyl)pentane-1,5-diol
CID 90222237

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-ethylbutane-1,3-diol?
The IUPAC name of (2S,3S)-2-ethylbutane-1,3-diol (CID 87152899) is (2S,3S)-2-ethylbutane-1,3-diol.
What is the SMILES notation for (2S,3S)-2-ethylbutane-1,3-diol?
The canonical SMILES for (2S,3S)-2-ethylbutane-1,3-diol is CC[C@@H](CO)[C@H](C)O.
What is the InChIKey of (2S,3S)-2-ethylbutane-1,3-diol?
The InChIKey is JULNEFHJBRHDSM-WDSKDSINSA-N. The full InChI is InChI=1S/C6H14O2/c1-3-6(4-7)5(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of (2S,3S)-2-ethylbutane-1,3-diol?
(2S,3S)-2-ethylbutane-1,3-diol has a molecular weight of 118.18 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-ethylbutane-1,3-diol is sourced from PubChem (CID 87152899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).