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

C9H16O3S — CID 117266024

IUPAC(Z)-4-(1,1-dioxothian-2-yl)but-2-en-1-ol
SMILESO=S1(=O)CCCCC1C/C=C\CO
InChIInChI=1S/C9H16O3S/c10-7-3-1-5-9-6-2-4-8-13(9,11)12/h1,3,9-10H,2,4-8H2/b3-1-
InChIKeyAVKHCKAQNVGKLF-IWQZZHSRSA-N
MW204.29 g/mol
LogP0.89
Rot. Bonds3

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

(Z)-4-(1,1-dioxothian-2-yl)but-2-en-1-ol (PubChem CID 117266024) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is (Z)-4-(1,1-dioxothian-2-yl)but-2-en-1-ol.

Molecular Properties

Compound Name(Z)-4-(1,1-dioxothian-2-yl)but-2-en-1-ol
PubChem CID117266024
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name(Z)-4-(1,1-dioxothian-2-yl)but-2-en-1-ol
SMILESO=S1(=O)CCCCC1C/C=C\CO
InChIInChI=1S/C9H16O3S/c10-7-3-1-5-9-6-2-4-8-13(9,11)12/h1,3,9-10H,2,4-8H2/b3-1-
InChIKeyAVKHCKAQNVGKLF-IWQZZHSRSA-N
XLogP0.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.89
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)-1-hydroxynon-2-ene-1-sulfonate
CID 100954635
(2E)-2-(1,1-dioxothian-3-ylidene)ethanol
CID 115014739
2-(1,1-Dioxothian-4-ylidene)ethanol
CID 115014740
(E)-3-(1,1-dioxothian-3-yl)prop-2-en-1-ol
CID 115018278
(E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-ol
CID 115018279
(Z)-4-(1,1-dioxothian-4-yl)but-2-en-1-ol
CID 117265998
(Z)-3-(1,1-dioxothiolan-2-yl)prop-2-en-1-ol
CID 117266006
(Z)-3-(1,1-dioxothian-2-yl)prop-2-en-1-ol
CID 117266011
(Z)-4-(1,1-dioxothiolan-2-yl)but-2-en-1-ol
CID 117266018
(Z)-4-(thian-2-yl)but-2-en-1-ol
CID 117266025
(Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-ol
CID 117266031

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,1-dioxothian-2-yl)but-2-en-1-ol?
The IUPAC name of (Z)-4-(1,1-dioxothian-2-yl)but-2-en-1-ol (CID 117266024) is (Z)-4-(1,1-dioxothian-2-yl)but-2-en-1-ol.
What is the SMILES notation for (Z)-4-(1,1-dioxothian-2-yl)but-2-en-1-ol?
The canonical SMILES for (Z)-4-(1,1-dioxothian-2-yl)but-2-en-1-ol is O=S1(=O)CCCCC1C/C=C\CO.
What is the InChIKey of (Z)-4-(1,1-dioxothian-2-yl)but-2-en-1-ol?
The InChIKey is AVKHCKAQNVGKLF-IWQZZHSRSA-N. The full InChI is InChI=1S/C9H16O3S/c10-7-3-1-5-9-6-2-4-8-13(9,11)12/h1,3,9-10H,2,4-8H2/b3-1-.
What are the key properties of (Z)-4-(1,1-dioxothian-2-yl)but-2-en-1-ol?
(Z)-4-(1,1-dioxothian-2-yl)but-2-en-1-ol has a molecular weight of 204.29 g/mol, XLogP of 0.89, 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-dioxothian-2-yl)but-2-en-1-ol is sourced from PubChem (CID 117266024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).