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'}

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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).