2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol

C20H38OS2 — CID 141186598

IUPAC2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol
SMILESCC(C)(CO)CCCCC1CCCC(CCC2CCCCS2)S1
InChIInChI=1S/C20H38OS2/c1-20(2,16-21)14-5-3-9-18-10-7-11-19(23-18)13-12-17-8-4-6-15-22-17/h17-19,21H,3-16H2,1-2H3
InChIKeyOLGPSWGANKVLBL-UHFFFAOYSA-N
MW358.66 g/mol
LogP6.29
Rot. Bonds9

About 2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol

2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol (PubChem CID 141186598) has the molecular formula C20H38OS2 and a molecular weight of 358.66 g/mol. Its IUPAC name is 2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol
PubChem CID141186598
Molecular FormulaC20H38OS2
Molecular Weight358.66 g/mol
Exact Mass358.24
IUPAC Name2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol
SMILESCC(C)(CO)CCCCC1CCCC(CCC2CCCCS2)S1
InChIInChI=1S/C20H38OS2/c1-20(2,16-21)14-5-3-9-18-10-7-11-19(23-18)13-12-17-8-4-6-15-22-17/h17-19,21H,3-16H2,1-2H3
InChIKeyOLGPSWGANKVLBL-UHFFFAOYSA-N
XLogP6.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.66
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol with MolForge

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Related Compounds

5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid
CID 20633523
2-dodecylthiane
CID 14420052
2-methyl-1-(thian-2-yl)propan-2-amine
CID 84654748
5-(thiolan-2-yl)pentan-2-one
CID 59028149
3-(thiolan-2-yl)propan-1-amine
CID 83479274
2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol
CID 59659507
2-[4,4-dimethyl-10-(thiiran-2-yl)decyl]thiirane
CID 22899111
2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol
CID 67518628
6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol
CID 88576345
2,2-difluoro-3-(thiolan-2-yl)propan-1-ol
CID 105440135
6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid
CID 143048204
1-[2-(thian-2-yl)ethyl]cyclopentan-1-ol
CID 115073728

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol?
The IUPAC name of 2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol (CID 141186598) is 2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol.
What is the SMILES notation for 2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol?
The canonical SMILES for 2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol is CC(C)(CO)CCCCC1CCCC(CCC2CCCCS2)S1.
What is the InChIKey of 2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol?
The InChIKey is OLGPSWGANKVLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38OS2/c1-20(2,16-21)14-5-3-9-18-10-7-11-19(23-18)13-12-17-8-4-6-15-22-17/h17-19,21H,3-16H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol?
2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol has a molecular weight of 358.66 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol is sourced from PubChem (CID 141186598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).