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

C7H12OS2 — CID 102474163

IUPAC4-(1,3-dithiolan-2-ylidene)butan-1-ol
SMILESOCCCC=C1SCCS1
InChIInChI=1S/C7H12OS2/c8-4-2-1-3-7-9-5-6-10-7/h3,8H,1-2,4-6H2
InChIKeyLKRVNOSNYZGLBF-UHFFFAOYSA-N
MW176.31 g/mol
LogP2.08
Rot. Bonds3

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

4-(1,3-dithiolan-2-ylidene)butan-1-ol (PubChem CID 102474163) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-ylidene)butan-1-ol.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-ylidene)butan-1-ol
PubChem CID102474163
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name4-(1,3-dithiolan-2-ylidene)butan-1-ol
SMILESOCCCC=C1SCCS1
InChIInChI=1S/C7H12OS2/c8-4-2-1-3-7-9-5-6-10-7/h3,8H,1-2,4-6H2
InChIKeyLKRVNOSNYZGLBF-UHFFFAOYSA-N
XLogP2.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-ylidene)butan-1-ol?
The IUPAC name of 4-(1,3-dithiolan-2-ylidene)butan-1-ol (CID 102474163) is 4-(1,3-dithiolan-2-ylidene)butan-1-ol.
What is the SMILES notation for 4-(1,3-dithiolan-2-ylidene)butan-1-ol?
The canonical SMILES for 4-(1,3-dithiolan-2-ylidene)butan-1-ol is OCCCC=C1SCCS1.
What is the InChIKey of 4-(1,3-dithiolan-2-ylidene)butan-1-ol?
The InChIKey is LKRVNOSNYZGLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c8-4-2-1-3-7-9-5-6-10-7/h3,8H,1-2,4-6H2.
What are the key properties of 4-(1,3-dithiolan-2-ylidene)butan-1-ol?
4-(1,3-dithiolan-2-ylidene)butan-1-ol has a molecular weight of 176.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-ylidene)butan-1-ol is sourced from PubChem (CID 102474163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).