6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol

C20H40O2S2 — CID 88576345

IUPAC6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol
SMILESCC(C)(CO)CCCCC1(CCCCC(C)(C)CO)SCCCS1
InChIInChI=1S/C20H40O2S2/c1-18(2,16-21)10-5-7-12-20(23-14-9-15-24-20)13-8-6-11-19(3,4)17-22/h21-22H,5-17H2,1-4H3
InChIKeyWYAWCXORBFSZGJ-UHFFFAOYSA-N
MW376.67 g/mol
LogP5.71
Rot. Bonds12

About 6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol

6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol (PubChem CID 88576345) has the molecular formula C20H40O2S2 and a molecular weight of 376.67 g/mol. Its IUPAC name is 6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol.

Molecular Properties

Compound Name6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol
PubChem CID88576345
Molecular FormulaC20H40O2S2
Molecular Weight376.67 g/mol
Exact Mass376.25
IUPAC Name6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol
SMILESCC(C)(CO)CCCCC1(CCCCC(C)(C)CO)SCCCS1
InChIInChI=1S/C20H40O2S2/c1-18(2,16-21)10-5-7-12-20(23-14-9-15-24-20)13-8-6-11-19(3,4)17-22/h21-22H,5-17H2,1-4H3
InChIKeyWYAWCXORBFSZGJ-UHFFFAOYSA-N
XLogP5.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol?
The IUPAC name of 6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol (CID 88576345) is 6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol.
What is the SMILES notation for 6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol?
The canonical SMILES for 6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol is CC(C)(CO)CCCCC1(CCCCC(C)(C)CO)SCCCS1.
What is the InChIKey of 6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol?
The InChIKey is WYAWCXORBFSZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2S2/c1-18(2,16-21)10-5-7-12-20(23-14-9-15-24-20)13-8-6-11-19(3,4)17-22/h21-22H,5-17H2,1-4H3.
What are the key properties of 6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol?
6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol has a molecular weight of 376.67 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol is sourced from PubChem (CID 88576345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).