(3S)-3-methylsulfonylbut-1-en-2-ol

C5H10O3S — CID 126550643

IUPAC(3S)-3-methylsulfonylbut-1-en-2-ol
SMILESC=C(O)[C@H](C)S(C)(=O)=O
InChIInChI=1S/C5H10O3S/c1-4(6)5(2)9(3,7)8/h5-6H,1H2,2-3H3/t5-/m0/s1
InChIKeyAACSGXNTNQVZLY-YFKPBYRVSA-N
MW150.20 g/mol
LogP0.49
Rot. Bonds2

About (3S)-3-methylsulfonylbut-1-en-2-ol

(3S)-3-methylsulfonylbut-1-en-2-ol (PubChem CID 126550643) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is (3S)-3-methylsulfonylbut-1-en-2-ol.

Molecular Properties

Compound Name(3S)-3-methylsulfonylbut-1-en-2-ol
PubChem CID126550643
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name(3S)-3-methylsulfonylbut-1-en-2-ol
SMILESC=C(O)[C@H](C)S(C)(=O)=O
InChIInChI=1S/C5H10O3S/c1-4(6)5(2)9(3,7)8/h5-6H,1H2,2-3H3/t5-/m0/s1
InChIKeyAACSGXNTNQVZLY-YFKPBYRVSA-N
XLogP0.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylsulfonylbut-1-en-2-ol?
The IUPAC name of (3S)-3-methylsulfonylbut-1-en-2-ol (CID 126550643) is (3S)-3-methylsulfonylbut-1-en-2-ol.
What is the SMILES notation for (3S)-3-methylsulfonylbut-1-en-2-ol?
The canonical SMILES for (3S)-3-methylsulfonylbut-1-en-2-ol is C=C(O)[C@H](C)S(C)(=O)=O.
What is the InChIKey of (3S)-3-methylsulfonylbut-1-en-2-ol?
The InChIKey is AACSGXNTNQVZLY-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H10O3S/c1-4(6)5(2)9(3,7)8/h5-6H,1H2,2-3H3/t5-/m0/s1.
What are the key properties of (3S)-3-methylsulfonylbut-1-en-2-ol?
(3S)-3-methylsulfonylbut-1-en-2-ol has a molecular weight of 150.20 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylsulfonylbut-1-en-2-ol is sourced from PubChem (CID 126550643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).