4-(1,3-dithian-2-ylidene)butan-1-ol

C8H14OS2 — CID 11171499

IUPAC4-(1,3-dithian-2-ylidene)butan-1-ol
SMILESOCCCC=C1SCCCS1
InChIInChI=1S/C8H14OS2/c9-5-2-1-4-8-10-6-3-7-11-8/h4,9H,1-3,5-7H2
InChIKeyRIFAUIIKGOHXEN-UHFFFAOYSA-N
MW190.33 g/mol
LogP2.47
Rot. Bonds3

About 4-(1,3-dithian-2-ylidene)butan-1-ol

4-(1,3-dithian-2-ylidene)butan-1-ol (PubChem CID 11171499) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is 4-(1,3-dithian-2-ylidene)butan-1-ol.

Molecular Properties

Compound Name4-(1,3-dithian-2-ylidene)butan-1-ol
PubChem CID11171499
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name4-(1,3-dithian-2-ylidene)butan-1-ol
SMILESOCCCC=C1SCCCS1
InChIInChI=1S/C8H14OS2/c9-5-2-1-4-8-10-6-3-7-11-8/h4,9H,1-3,5-7H2
InChIKeyRIFAUIIKGOHXEN-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1,3-dithian-2-ylidene)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,3-Dithian-2-ylidene)pentan-1-ol
CID 101142389
3-(1,3-Dithian-2-ylidene)propan-1-ol
CID 12779643
2-Prop-2-enyl-1,3-dithian-4-ol
CID 88814445
3,4-dihydro-2H-thiopyran-2-ol
CID 154016812
4-(1,3-Dithiolan-2-ylidene)butan-1-ol
CID 102474163
4-(1,3-Dithian-2-ylidene)butan-2-ol
CID 130151953

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-ylidene)butan-1-ol?
The IUPAC name of 4-(1,3-dithian-2-ylidene)butan-1-ol (CID 11171499) is 4-(1,3-dithian-2-ylidene)butan-1-ol.
What is the SMILES notation for 4-(1,3-dithian-2-ylidene)butan-1-ol?
The canonical SMILES for 4-(1,3-dithian-2-ylidene)butan-1-ol is OCCCC=C1SCCCS1.
What is the InChIKey of 4-(1,3-dithian-2-ylidene)butan-1-ol?
The InChIKey is RIFAUIIKGOHXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c9-5-2-1-4-8-10-6-3-7-11-8/h4,9H,1-3,5-7H2.
What are the key properties of 4-(1,3-dithian-2-ylidene)butan-1-ol?
4-(1,3-dithian-2-ylidene)butan-1-ol has a molecular weight of 190.33 g/mol, XLogP of 2.47, 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-ylidene)butan-1-ol is sourced from PubChem (CID 11171499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).