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

C9H14O3S — CID 10899693

IUPAC(E)-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
SMILESC/C=C/C(O)C1C(C)=CCS1(=O)=O
InChIInChI=1S/C9H14O3S/c1-3-4-8(10)9-7(2)5-6-13(9,11)12/h3-5,8-10H,6H2,1-2H3/b4-3+
InChIKeyOXQPRNPYFYPIJO-ONEGZZNKSA-N
MW202.28 g/mol
LogP0.67
Rot. Bonds2

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

(E)-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol (PubChem CID 10899693) has the molecular formula C9H14O3S and a molecular weight of 202.28 g/mol. Its IUPAC name is (E)-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
PubChem CID10899693
Molecular FormulaC9H14O3S
Molecular Weight202.28 g/mol
Exact Mass202.07
IUPAC Name(E)-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
SMILESC/C=C/C(O)C1C(C)=CCS1(=O)=O
InChIInChI=1S/C9H14O3S/c1-3-4-8(10)9-7(2)5-6-13(9,11)12/h3-5,8-10H,6H2,1-2H3/b4-3+
InChIKeyOXQPRNPYFYPIJO-ONEGZZNKSA-N
XLogP0.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.67
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

cis-(1S,2R)-3-(R-methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 11769286
3-Hydroxy-5-pentyl-2,3-dihydrothiophene-1,1-dioxide
CID 16756467
(2E)-3,7-dimethyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol
CID 11119634
(E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
CID 14565894
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
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)ethanol
CID 45086226
1-(1,1-Dioxo-2,5-dihydrothiophen-2-yl)ethanol
CID 45086229
1-(4-Methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)pentan-3-ol
CID 153769340
(1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol
CID 163867959

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol?
The IUPAC name of (E)-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol (CID 10899693) is (E)-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol.
What is the SMILES notation for (E)-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol?
The canonical SMILES for (E)-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol is C/C=C/C(O)C1C(C)=CCS1(=O)=O.
What is the InChIKey of (E)-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol?
The InChIKey is OXQPRNPYFYPIJO-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H14O3S/c1-3-4-8(10)9-7(2)5-6-13(9,11)12/h3-5,8-10H,6H2,1-2H3/b4-3+.
What are the key properties of (E)-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol?
(E)-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol has a molecular weight of 202.28 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol is sourced from PubChem (CID 10899693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).