(2S,3S)-3-methylbutane-1,2,4-triol

C5H12O3 — CID 10877097

IUPAC(2S,3S)-3-methylbutane-1,2,4-triol
SMILESC[C@@H](CO)[C@H](O)CO
InChIInChI=1S/C5H12O3/c1-4(2-6)5(8)3-7/h4-8H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyRXEJCNRKXVSXDJ-CRCLSJGQSA-N
MW120.15 g/mol
LogP-1.03
Rot. Bonds3

About (2S,3S)-3-methylbutane-1,2,4-triol

(2S,3S)-3-methylbutane-1,2,4-triol (PubChem CID 10877097) has the molecular formula C5H12O3 and a molecular weight of 120.15 g/mol. Its IUPAC name is (2S,3S)-3-methylbutane-1,2,4-triol.

Molecular Properties

Compound Name(2S,3S)-3-methylbutane-1,2,4-triol
PubChem CID10877097
Molecular FormulaC5H12O3
Molecular Weight120.15 g/mol
Exact Mass120.08
IUPAC Name(2S,3S)-3-methylbutane-1,2,4-triol
SMILESC[C@@H](CO)[C@H](O)CO
InChIInChI=1S/C5H12O3/c1-4(2-6)5(8)3-7/h4-8H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyRXEJCNRKXVSXDJ-CRCLSJGQSA-N
XLogP-1.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol
CID 159826635
3,4-dimethylpentane-1,2,5-triol
CID 91805402
(2R,3S)-4-bromo-2-methylbutane-1,3-diol
CID 132937045
3,5-dimethylhexane-1,2,4,6-tetrol
CID 14758507
(2R,3R)-butane-1,2,3-triol
CID 6398419
(2R)-2-methylhex-5-ene-1,3-diol
CID 130652300
(2R,3S)-2-methyl-4-phosphanyloxybutane-1,3-diol
CID 89333114
bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol
CID 161456248
2,3-dimethylhexane-1,4-diol
CID 57128275
(2R,3R)-3-aminobutane-1,2-diol
CID 14325608
3-methylbutane-1,2-diol;propane
CID 87383548
(3R,4R)-pentane-1,2,3,4-tetrol
CID 89370817

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methylbutane-1,2,4-triol?
The IUPAC name of (2S,3S)-3-methylbutane-1,2,4-triol (CID 10877097) is (2S,3S)-3-methylbutane-1,2,4-triol.
What is the SMILES notation for (2S,3S)-3-methylbutane-1,2,4-triol?
The canonical SMILES for (2S,3S)-3-methylbutane-1,2,4-triol is C[C@@H](CO)[C@H](O)CO.
What is the InChIKey of (2S,3S)-3-methylbutane-1,2,4-triol?
The InChIKey is RXEJCNRKXVSXDJ-CRCLSJGQSA-N. The full InChI is InChI=1S/C5H12O3/c1-4(2-6)5(8)3-7/h4-8H,2-3H2,1H3/t4-,5+/m0/s1.
What are the key properties of (2S,3S)-3-methylbutane-1,2,4-triol?
(2S,3S)-3-methylbutane-1,2,4-triol has a molecular weight of 120.15 g/mol, XLogP of -1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methylbutane-1,2,4-triol is sourced from PubChem (CID 10877097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).