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

C12H22OS2 — CID 121013061

IUPAC4-(2-but-3-enyl-1,3-dithian-2-yl)butan-1-ol
SMILESC=CCCC1(CCCCO)SCCCS1
InChIInChI=1S/C12H22OS2/c1-2-3-7-12(8-4-5-9-13)14-10-6-11-15-12/h2,13H,1,3-11H2
InChIKeyZTXDQJDZAPVXRX-UHFFFAOYSA-N
MW246.44 g/mol
LogP3.68
Rot. Bonds7

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

4-(2-but-3-enyl-1,3-dithian-2-yl)butan-1-ol (PubChem CID 121013061) has the molecular formula C12H22OS2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 4-(2-but-3-enyl-1,3-dithian-2-yl)butan-1-ol.

Molecular Properties

Compound Name4-(2-but-3-enyl-1,3-dithian-2-yl)butan-1-ol
PubChem CID121013061
Molecular FormulaC12H22OS2
Molecular Weight246.44 g/mol
Exact Mass246.11
IUPAC Name4-(2-but-3-enyl-1,3-dithian-2-yl)butan-1-ol
SMILESC=CCCC1(CCCCO)SCCCS1
InChIInChI=1S/C12H22OS2/c1-2-3-7-12(8-4-5-9-13)14-10-6-11-15-12/h2,13H,1,3-11H2
InChIKeyZTXDQJDZAPVXRX-UHFFFAOYSA-N
XLogP3.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enyl-1,3-dithian-2-yl)butan-1-ol?
The IUPAC name of 4-(2-but-3-enyl-1,3-dithian-2-yl)butan-1-ol (CID 121013061) is 4-(2-but-3-enyl-1,3-dithian-2-yl)butan-1-ol.
What is the SMILES notation for 4-(2-but-3-enyl-1,3-dithian-2-yl)butan-1-ol?
The canonical SMILES for 4-(2-but-3-enyl-1,3-dithian-2-yl)butan-1-ol is C=CCCC1(CCCCO)SCCCS1.
What is the InChIKey of 4-(2-but-3-enyl-1,3-dithian-2-yl)butan-1-ol?
The InChIKey is ZTXDQJDZAPVXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS2/c1-2-3-7-12(8-4-5-9-13)14-10-6-11-15-12/h2,13H,1,3-11H2.
What are the key properties of 4-(2-but-3-enyl-1,3-dithian-2-yl)butan-1-ol?
4-(2-but-3-enyl-1,3-dithian-2-yl)butan-1-ol has a molecular weight of 246.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-3-enyl-1,3-dithian-2-yl)butan-1-ol is sourced from PubChem (CID 121013061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).