(Z)-4-(1,1-dioxothian-2-yl)but-3-en-1-ol

C9H16O3S — CID 117267625

IUPAC(Z)-4-(1,1-dioxothian-2-yl)but-3-en-1-ol
SMILESO=S1(=O)CCCCC1/C=C\CCO
InChIInChI=1S/C9H16O3S/c10-7-3-1-5-9-6-2-4-8-13(9,11)12/h1,5,9-10H,2-4,6-8H2/b5-1-
InChIKeyHKRONVMNCFKRRY-KTAJNNJTSA-N
MW204.29 g/mol
LogP0.89
Rot. Bonds3

About (Z)-4-(1,1-dioxothian-2-yl)but-3-en-1-ol

(Z)-4-(1,1-dioxothian-2-yl)but-3-en-1-ol (PubChem CID 117267625) 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-3-en-1-ol.

Molecular Properties

Compound Name(Z)-4-(1,1-dioxothian-2-yl)but-3-en-1-ol
PubChem CID117267625
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name(Z)-4-(1,1-dioxothian-2-yl)but-3-en-1-ol
SMILESO=S1(=O)CCCCC1/C=C\CCO
InChIInChI=1S/C9H16O3S/c10-7-3-1-5-9-6-2-4-8-13(9,11)12/h1,5,9-10H,2-4,6-8H2/b5-1-
InChIKeyHKRONVMNCFKRRY-KTAJNNJTSA-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

Cyclohexene;1,1-dioxothian-4-ol;ethane
CID 166529079
(1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 14737996
(1R)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 14737997
(1S)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 102060179
(1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 102060180
(Z)-3-(1,1-dioxothian-2-yl)prop-2-en-1-ol
CID 117266011
(Z)-4-(1,1-dioxothian-2-yl)but-2-en-1-ol
CID 117266024
(Z)-4-(1,1-dioxothian-4-yl)but-3-en-1-ol
CID 117267362
(Z)-5-(1,1-dioxothian-4-yl)pent-3-en-1-ol
CID 117267470
(Z)-4-(1,1-dioxothian-3-yl)but-3-en-1-ol
CID 117267519
(Z)-4-(1,1-dioxothiolan-2-yl)but-3-en-1-ol
CID 117267573
(Z)-4-(thian-2-yl)but-3-en-1-ol
CID 117267626

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,1-dioxothian-2-yl)but-3-en-1-ol?
The IUPAC name of (Z)-4-(1,1-dioxothian-2-yl)but-3-en-1-ol (CID 117267625) is (Z)-4-(1,1-dioxothian-2-yl)but-3-en-1-ol.
What is the SMILES notation for (Z)-4-(1,1-dioxothian-2-yl)but-3-en-1-ol?
The canonical SMILES for (Z)-4-(1,1-dioxothian-2-yl)but-3-en-1-ol is O=S1(=O)CCCCC1/C=C\CCO.
What is the InChIKey of (Z)-4-(1,1-dioxothian-2-yl)but-3-en-1-ol?
The InChIKey is HKRONVMNCFKRRY-KTAJNNJTSA-N. The full InChI is InChI=1S/C9H16O3S/c10-7-3-1-5-9-6-2-4-8-13(9,11)12/h1,5,9-10H,2-4,6-8H2/b5-1-.
What are the key properties of (Z)-4-(1,1-dioxothian-2-yl)but-3-en-1-ol?
(Z)-4-(1,1-dioxothian-2-yl)but-3-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-3-en-1-ol is sourced from PubChem (CID 117267625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).