1-[2-[10-(oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol

C22H42O3S2 — CID 15685600

IUPAC1-[2-[10-(oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol
SMILESCC(O)CC1(CCCCCCCCCCOC2CCCCO2)SCCCS1
InChIInChI=1S/C22H42O3S2/c1-20(23)19-22(26-17-12-18-27-22)14-9-6-4-2-3-5-7-10-15-24-21-13-8-11-16-25-21/h20-21,23H,2-19H2,1H3
InChIKeyIMNHIEXBKCXLCS-UHFFFAOYSA-N
MW418.71 g/mol
LogP6.38
Rot. Bonds14

About 1-[2-[10-(oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol

1-[2-[10-(oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol (PubChem CID 15685600) has the molecular formula C22H42O3S2 and a molecular weight of 418.71 g/mol. Its IUPAC name is 1-[2-[10-(oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[10-(oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol
PubChem CID15685600
Molecular FormulaC22H42O3S2
Molecular Weight418.71 g/mol
Exact Mass418.26
IUPAC Name1-[2-[10-(oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol
SMILESCC(O)CC1(CCCCCCCCCCOC2CCCCO2)SCCCS1
InChIInChI=1S/C22H42O3S2/c1-20(23)19-22(26-17-12-18-27-22)14-9-6-4-2-3-5-7-10-15-24-21-13-8-11-16-25-21/h20-21,23H,2-19H2,1H3
InChIKeyIMNHIEXBKCXLCS-UHFFFAOYSA-N
XLogP6.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[10-(1,3-Dithian-2-yl)decoxy]oxane
CID 15685599
1,3-Dithiane, 2-(3-hydroxybutyl)-2-[3-(1-ethoxyethoxy)propyl]-
CID 588566
1,3-Dithiane, 2-(3-hydroxypentyl)-2-[3-(1-ethoxyethoxy)propyl)]-
CID 593791
1-Octadecoxy-4-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]butan-2-ol
CID 19901045
1-Octadecoxy-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol
CID 19901071
2-(1-Propan-2-ylsulfanyldecan-3-yloxy)oxane
CID 85696369
16-[3-(Oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol
CID 156096372
4-Methylsulfanylbutan-1-ol;2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane
CID 157769363
7-(4-Methylsulfanylbutoxy)heptan-1-ol;2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane
CID 160223282
1-[3-(Oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol
CID 175734679
8-Ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol
CID 10823613
2-[6-(2-Pentadecyl-1,3-dithian-2-yl)hexoxy]oxane
CID 10962327

Frequently Asked Questions

What is the IUPAC name of 1-[2-[10-(oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol?
The IUPAC name of 1-[2-[10-(oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol (CID 15685600) is 1-[2-[10-(oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol.
What is the SMILES notation for 1-[2-[10-(oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol?
The canonical SMILES for 1-[2-[10-(oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol is CC(O)CC1(CCCCCCCCCCOC2CCCCO2)SCCCS1.
What is the InChIKey of 1-[2-[10-(oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol?
The InChIKey is IMNHIEXBKCXLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3S2/c1-20(23)19-22(26-17-12-18-27-22)14-9-6-4-2-3-5-7-10-15-24-21-13-8-11-16-25-21/h20-21,23H,2-19H2,1H3.
What are the key properties of 1-[2-[10-(oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol?
1-[2-[10-(oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol has a molecular weight of 418.71 g/mol, XLogP of 6.38, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[10-(oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol is sourced from PubChem (CID 15685600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).