(2S)-2-methyl-2-thiophen-2-ylsulfonylbut-3-en-1-ol

C9H12O3S2 — CID 164683142

IUPAC(2S)-2-methyl-2-thiophen-2-ylsulfonylbut-3-en-1-ol
SMILESC=C[C@@](C)(CO)S(=O)(=O)c1cccs1
InChIInChI=1S/C9H12O3S2/c1-3-9(2,7-10)14(11,12)8-5-4-6-13-8/h3-6,10H,1,7H2,2H3/t9-/m0/s1
InChIKeyAGXSVNLVSJGLHN-VIFPVBQESA-N
MW232.33 g/mol
LogP1.46
Rot. Bonds4

About (2S)-2-methyl-2-thiophen-2-ylsulfonylbut-3-en-1-ol

(2S)-2-methyl-2-thiophen-2-ylsulfonylbut-3-en-1-ol (PubChem CID 164683142) has the molecular formula C9H12O3S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is (2S)-2-methyl-2-thiophen-2-ylsulfonylbut-3-en-1-ol.

Molecular Properties

Compound Name(2S)-2-methyl-2-thiophen-2-ylsulfonylbut-3-en-1-ol
PubChem CID164683142
Molecular FormulaC9H12O3S2
Molecular Weight232.33 g/mol
Exact Mass232.02
IUPAC Name(2S)-2-methyl-2-thiophen-2-ylsulfonylbut-3-en-1-ol
SMILESC=C[C@@](C)(CO)S(=O)(=O)c1cccs1
InChIInChI=1S/C9H12O3S2/c1-3-9(2,7-10)14(11,12)8-5-4-6-13-8/h3-6,10H,1,7H2,2H3/t9-/m0/s1
InChIKeyAGXSVNLVSJGLHN-VIFPVBQESA-N
XLogP1.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-thiophen-2-ylsulfonylbut-3-en-1-ol?
The IUPAC name of (2S)-2-methyl-2-thiophen-2-ylsulfonylbut-3-en-1-ol (CID 164683142) is (2S)-2-methyl-2-thiophen-2-ylsulfonylbut-3-en-1-ol.
What is the SMILES notation for (2S)-2-methyl-2-thiophen-2-ylsulfonylbut-3-en-1-ol?
The canonical SMILES for (2S)-2-methyl-2-thiophen-2-ylsulfonylbut-3-en-1-ol is C=C[C@@](C)(CO)S(=O)(=O)c1cccs1.
What is the InChIKey of (2S)-2-methyl-2-thiophen-2-ylsulfonylbut-3-en-1-ol?
The InChIKey is AGXSVNLVSJGLHN-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12O3S2/c1-3-9(2,7-10)14(11,12)8-5-4-6-13-8/h3-6,10H,1,7H2,2H3/t9-/m0/s1.
What are the key properties of (2S)-2-methyl-2-thiophen-2-ylsulfonylbut-3-en-1-ol?
(2S)-2-methyl-2-thiophen-2-ylsulfonylbut-3-en-1-ol has a molecular weight of 232.33 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-thiophen-2-ylsulfonylbut-3-en-1-ol is sourced from PubChem (CID 164683142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).