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

C9H16O3S — CID 117266031

IUPAC(Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-ol
SMILESO=S1(=O)CCCC(C/C=C\CO)C1
InChIInChI=1S/C9H16O3S/c10-6-2-1-4-9-5-3-7-13(11,12)8-9/h1-2,9-10H,3-8H2/b2-1-
InChIKeyBOFPBMWPPIGJDC-UPHRSURJSA-N
MW204.29 g/mol
LogP0.75
Rot. Bonds3

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

(Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-ol (PubChem CID 117266031) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-ol.

Molecular Properties

Compound Name(Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-ol
PubChem CID117266031
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name(Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-ol
SMILESO=S1(=O)CCCC(C/C=C\CO)C1
InChIInChI=1S/C9H16O3S/c10-6-2-1-4-9-5-3-7-13(11,12)8-9/h1-2,9-10H,3-8H2/b2-1-
InChIKeyBOFPBMWPPIGJDC-UPHRSURJSA-N
XLogP0.75
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 ≤ 50.75
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

(2E,8E)-5-[2-(2-hydroxyethylsulfanyl)ethyl]deca-2,8-diene-1,10-diol
CID 60089197
(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-dioxothiolan-3-yl)but-2-en-1-ol
CID 117265991
(Z)-4-(1,1-dioxothian-4-yl)but-2-en-1-ol
CID 117265998
(Z)-4-(thian-4-yl)but-2-en-1-ol
CID 117265999
(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-(thian-3-yl)but-2-en-1-ol
CID 117266032
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-ol?
The IUPAC name of (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-ol (CID 117266031) is (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-ol.
What is the SMILES notation for (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-ol?
The canonical SMILES for (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-ol is O=S1(=O)CCCC(C/C=C\CO)C1.
What is the InChIKey of (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-ol?
The InChIKey is BOFPBMWPPIGJDC-UPHRSURJSA-N. The full InChI is InChI=1S/C9H16O3S/c10-6-2-1-4-9-5-3-7-13(11,12)8-9/h1-2,9-10H,3-8H2/b2-1-.
What are the key properties of (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-ol?
(Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-ol has a molecular weight of 204.29 g/mol, XLogP of 0.75, 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-3-yl)but-2-en-1-ol is sourced from PubChem (CID 117266031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).