(Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol

C8H14O3S — CID 117266018

IUPAC(Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol
SMILESO=S1(=O)CCCC1C/C=C\CO
InChIInChI=1S/C8H14O3S/c9-6-2-1-4-8-5-3-7-12(8,10)11/h1-2,8-9H,3-7H2/b2-1-
InChIKeyCWAABCBFYJZRAK-UPHRSURJSA-N
MW190.26 g/mol
LogP0.50
Rot. Bonds3

About (Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol

(Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol (PubChem CID 117266018) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is (Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol.

Molecular Properties

Compound Name(Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol
PubChem CID117266018
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name(Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol
SMILESO=S1(=O)CCCC1C/C=C\CO
InChIInChI=1S/C8H14O3S/c9-6-2-1-4-8-5-3-7-12(8,10)11/h1-2,8-9H,3-7H2/b2-1-
InChIKeyCWAABCBFYJZRAK-UPHRSURJSA-N
XLogP0.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.50
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

3-Hydroxy-5-pentyl-2,3-dihydrothiophene-1,1-dioxide
CID 16756467
(E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
CID 14565894
(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
(2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol
CID 14565891
(Z)-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylpent-2-en-1-ol
CID 21727421
(3R)-1-oxo-5-pentyl-2,3-dihydrothiophen-3-ol
CID 102327180
(3S)-1-oxo-5-pentyl-2,3-dihydrothiophen-3-ol
CID 102327181
(2E)-2-(1,1-dioxothiolan-3-ylidene)ethanol
CID 115012766
3-(3-Hydroxyprop-1-en-1-yl)-1lambda6-thiolane-1,1-dione
CID 115014741
(2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol
CID 115018277
(Z)-4-(1,1-dioxothiolan-3-yl)but-2-en-1-ol
CID 117265991

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol?
The IUPAC name of (Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol (CID 117266018) is (Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol.
What is the SMILES notation for (Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol?
The canonical SMILES for (Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol is O=S1(=O)CCCC1C/C=C\CO.
What is the InChIKey of (Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol?
The InChIKey is CWAABCBFYJZRAK-UPHRSURJSA-N. The full InChI is InChI=1S/C8H14O3S/c9-6-2-1-4-8-5-3-7-12(8,10)11/h1-2,8-9H,3-7H2/b2-1-.
What are the key properties of (Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol?
(Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol has a molecular weight of 190.26 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol is sourced from PubChem (CID 117266018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).