(E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol

C10H16O3S — CID 14565894

IUPAC(E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
SMILESCC1=CCS(=O)(=O)C1C/C=C(\C)CO
InChIInChI=1S/C10H16O3S/c1-8(7-11)3-4-10-9(2)5-6-14(10,12)13/h3,5,10-11H,4,6-7H2,1-2H3/b8-3+
InChIKeyPVXJYODFZUGARK-FPYGCLRLSA-N
MW216.30 g/mol
LogP1.06
Rot. Bonds3

About (E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol

(E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol (PubChem CID 14565894) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is (E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol.

Molecular Properties

Compound Name(E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
PubChem CID14565894
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name(E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
SMILESCC1=CCS(=O)(=O)C1C/C=C(\C)CO
InChIInChI=1S/C10H16O3S/c1-8(7-11)3-4-10-9(2)5-6-14(10,12)13/h3,5,10-11H,4,6-7H2,1-2H3/b8-3+
InChIKeyPVXJYODFZUGARK-FPYGCLRLSA-N
XLogP1.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-Octadiene-1-sulfonic acid, 1-hydroxy-3,7-dimethyl-, sodium salt (1:1)
CID 74083975
3-Hydroxy-5-pentyl-2,3-dihydrothiophene-1,1-dioxide
CID 16756467
sodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate
CID 23667473
1-Hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid
CID 74039871
(2E)-3,7-dimethyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol
CID 11119634
3-Methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
CID 15188592
(E)-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylpent-2-en-1-ol
CID 21727422
(Z)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
CID 21727430
4-(4-Methylpent-3-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-ol
CID 21762574
(2E,6E,10E,14E)-1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 19369968
(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 19369970
(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propan-2-ylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 19369972

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol?
The IUPAC name of (E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol (CID 14565894) is (E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol.
What is the SMILES notation for (E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol?
The canonical SMILES for (E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol is CC1=CCS(=O)(=O)C1C/C=C(\C)CO.
What is the InChIKey of (E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol?
The InChIKey is PVXJYODFZUGARK-FPYGCLRLSA-N. The full InChI is InChI=1S/C10H16O3S/c1-8(7-11)3-4-10-9(2)5-6-14(10,12)13/h3,5,10-11H,4,6-7H2,1-2H3/b8-3+.
What are the key properties of (E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol?
(E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol has a molecular weight of 216.30 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol is sourced from PubChem (CID 14565894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).