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

C8H14OS2 — CID 75032944

IUPAC4-(1,3-dithian-2-yl)but-2-en-1-ol
SMILESOCC=CCC1SCCCS1
InChIInChI=1S/C8H14OS2/c9-5-2-1-4-8-10-6-3-7-11-8/h1-2,8-9H,3-7H2
InChIKeyUAZXOGKKYWJOOC-UHFFFAOYSA-N
MW190.33 g/mol
LogP2.12
Rot. Bonds3

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

4-(1,3-dithian-2-yl)but-2-en-1-ol (PubChem CID 75032944) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)but-2-en-1-ol.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)but-2-en-1-ol
PubChem CID75032944
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name4-(1,3-dithian-2-yl)but-2-en-1-ol
SMILESOCC=CCC1SCCCS1
InChIInChI=1S/C8H14OS2/c9-5-2-1-4-8-10-6-3-7-11-8/h1-2,8-9H,3-7H2
InChIKeyUAZXOGKKYWJOOC-UHFFFAOYSA-N
XLogP2.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 52.12
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

(E)-1-(1,3-dithian-2-yl)but-2-en-1-ol
CID 12595238
(e)-1-(2-Methyl-1,3-dithian-2-yl)hex-2-en-1-ol
CID 101120970
3,6-Dihydro-2H-thiopyran-3-ol
CID 117273071
(Z)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol
CID 19879270
(E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol
CID 22845811
4-(1,3-Dithian-2-yl)-2-fluorobut-2-en-1-ol
CID 54362871
(Z)-5-(1,3-dithian-2-yl)pent-2-en-1-ol
CID 102129766
CID 134942531
CID 134942531
(E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol
CID 135044471
2-(Thian-4-ylidene)ethanol
CID 68829369
(2-Methylsulfanyl-2,3-dihydrothiophen-5-yl)methanol
CID 88890816
2-methyl-3,6-dihydro-2H-thiopyran-6-ol
CID 89410051

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)but-2-en-1-ol?
The IUPAC name of 4-(1,3-dithian-2-yl)but-2-en-1-ol (CID 75032944) is 4-(1,3-dithian-2-yl)but-2-en-1-ol.
What is the SMILES notation for 4-(1,3-dithian-2-yl)but-2-en-1-ol?
The canonical SMILES for 4-(1,3-dithian-2-yl)but-2-en-1-ol is OCC=CCC1SCCCS1.
What is the InChIKey of 4-(1,3-dithian-2-yl)but-2-en-1-ol?
The InChIKey is UAZXOGKKYWJOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c9-5-2-1-4-8-10-6-3-7-11-8/h1-2,8-9H,3-7H2.
What are the key properties of 4-(1,3-dithian-2-yl)but-2-en-1-ol?
4-(1,3-dithian-2-yl)but-2-en-1-ol has a molecular weight of 190.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-yl)but-2-en-1-ol is sourced from PubChem (CID 75032944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).