6-(1,3-dithiolan-2-ylidene)hexan-1-ol

C9H16OS2 — CID 59693050

IUPAC6-(1,3-dithiolan-2-ylidene)hexan-1-ol
SMILESOCCCCCC=C1SCCS1
InChIInChI=1S/C9H16OS2/c10-6-4-2-1-3-5-9-11-7-8-12-9/h5,10H,1-4,6-8H2
InChIKeyDEVHINAGRPAROJ-UHFFFAOYSA-N
MW204.36 g/mol
LogP2.86
Rot. Bonds5

About 6-(1,3-dithiolan-2-ylidene)hexan-1-ol

6-(1,3-dithiolan-2-ylidene)hexan-1-ol (PubChem CID 59693050) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 6-(1,3-dithiolan-2-ylidene)hexan-1-ol.

Molecular Properties

Compound Name6-(1,3-dithiolan-2-ylidene)hexan-1-ol
PubChem CID59693050
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name6-(1,3-dithiolan-2-ylidene)hexan-1-ol
SMILESOCCCCCC=C1SCCS1
InChIInChI=1S/C9H16OS2/c10-6-4-2-1-3-5-9-11-7-8-12-9/h5,10H,1-4,6-8H2
InChIKeyDEVHINAGRPAROJ-UHFFFAOYSA-N
XLogP2.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.86
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 6-(1,3-dithiolan-2-ylidene)hexan-1-ol?
The IUPAC name of 6-(1,3-dithiolan-2-ylidene)hexan-1-ol (CID 59693050) is 6-(1,3-dithiolan-2-ylidene)hexan-1-ol.
What is the SMILES notation for 6-(1,3-dithiolan-2-ylidene)hexan-1-ol?
The canonical SMILES for 6-(1,3-dithiolan-2-ylidene)hexan-1-ol is OCCCCCC=C1SCCS1.
What is the InChIKey of 6-(1,3-dithiolan-2-ylidene)hexan-1-ol?
The InChIKey is DEVHINAGRPAROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c10-6-4-2-1-3-5-9-11-7-8-12-9/h5,10H,1-4,6-8H2.
What are the key properties of 6-(1,3-dithiolan-2-ylidene)hexan-1-ol?
6-(1,3-dithiolan-2-ylidene)hexan-1-ol has a molecular weight of 204.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dithiolan-2-ylidene)hexan-1-ol is sourced from PubChem (CID 59693050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).