5-(1,3-dithian-2-ylidene)-4-methylhexan-1-ol

C11H20OS2 — CID 101197899

IUPAC5-(1,3-dithian-2-ylidene)-4-methylhexan-1-ol
SMILESCC(=C1SCCCS1)C(C)CCCO
InChIInChI=1S/C11H20OS2/c1-9(5-3-6-12)10(2)11-13-7-4-8-14-11/h9,12H,3-8H2,1-2H3
InChIKeyWPMDIZSKJXXDBR-UHFFFAOYSA-N
MW232.41 g/mol
LogP3.50
Rot. Bonds4

About 5-(1,3-dithian-2-ylidene)-4-methylhexan-1-ol

5-(1,3-dithian-2-ylidene)-4-methylhexan-1-ol (PubChem CID 101197899) has the molecular formula C11H20OS2 and a molecular weight of 232.41 g/mol. Its IUPAC name is 5-(1,3-dithian-2-ylidene)-4-methylhexan-1-ol.

Molecular Properties

Compound Name5-(1,3-dithian-2-ylidene)-4-methylhexan-1-ol
PubChem CID101197899
Molecular FormulaC11H20OS2
Molecular Weight232.41 g/mol
Exact Mass232.10
IUPAC Name5-(1,3-dithian-2-ylidene)-4-methylhexan-1-ol
SMILESCC(=C1SCCCS1)C(C)CCCO
InChIInChI=1S/C11H20OS2/c1-9(5-3-6-12)10(2)11-13-7-4-8-14-11/h9,12H,3-8H2,1-2H3
InChIKeyWPMDIZSKJXXDBR-UHFFFAOYSA-N
XLogP3.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dithian-2-ylidene)-4-methylhexan-1-ol?
The IUPAC name of 5-(1,3-dithian-2-ylidene)-4-methylhexan-1-ol (CID 101197899) is 5-(1,3-dithian-2-ylidene)-4-methylhexan-1-ol.
What is the SMILES notation for 5-(1,3-dithian-2-ylidene)-4-methylhexan-1-ol?
The canonical SMILES for 5-(1,3-dithian-2-ylidene)-4-methylhexan-1-ol is CC(=C1SCCCS1)C(C)CCCO.
What is the InChIKey of 5-(1,3-dithian-2-ylidene)-4-methylhexan-1-ol?
The InChIKey is WPMDIZSKJXXDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS2/c1-9(5-3-6-12)10(2)11-13-7-4-8-14-11/h9,12H,3-8H2,1-2H3.
What are the key properties of 5-(1,3-dithian-2-ylidene)-4-methylhexan-1-ol?
5-(1,3-dithian-2-ylidene)-4-methylhexan-1-ol has a molecular weight of 232.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dithian-2-ylidene)-4-methylhexan-1-ol is sourced from PubChem (CID 101197899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).