4-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]butan-2-ol

C15H30O3S2 — CID 588566

IUPAC4-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]butan-2-ol
SMILESCCOC(C)OCCCC1(CCC(C)O)SCCCS1
InChIInChI=1S/C15H30O3S2/c1-4-17-14(3)18-10-5-8-15(9-7-13(2)16)19-11-6-12-20-15/h13-14,16H,4-12H2,1-3H3
InChIKeyUXTZDZLWPYDVDQ-UHFFFAOYSA-N
MW322.54 g/mol
LogP3.89
Rot. Bonds10

About 4-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]butan-2-ol

4-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]butan-2-ol (PubChem CID 588566) has the molecular formula C15H30O3S2 and a molecular weight of 322.54 g/mol. Its IUPAC name is 4-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]butan-2-ol.

Molecular Properties

Compound Name4-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]butan-2-ol
PubChem CID588566
Molecular FormulaC15H30O3S2
Molecular Weight322.54 g/mol
Exact Mass322.16
IUPAC Name4-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]butan-2-ol
SMILESCCOC(C)OCCCC1(CCC(C)O)SCCCS1
InChIInChI=1S/C15H30O3S2/c1-4-17-14(3)18-10-5-8-15(9-7-13(2)16)19-11-6-12-20-15/h13-14,16H,4-12H2,1-3H3
InChIKeyUXTZDZLWPYDVDQ-UHFFFAOYSA-N
XLogP3.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol
CID 14444541
1-[2-[10-(Oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol
CID 15685600
(2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane
CID 134937331
1,3-Dithiane, 2-(3-hydroxypentyl)-2-[3-(1-ethoxyethoxy)propyl)]-
CID 593791
1-(3-Dodecylsulfanyldecan-2-yloxy)propan-1-ol
CID 87829358
3-(4-Methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol
CID 88651097
6-(3-Methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol
CID 88651137
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
3-[2-[3-(2-Methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol
CID 11748802
3-Methyl-1-propyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol
CID 15004403
2-[2-(2-Methoxypropan-2-yloxy)octyl]-1,3-dithiane
CID 15731241

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]butan-2-ol?
The IUPAC name of 4-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]butan-2-ol (CID 588566) is 4-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]butan-2-ol.
What is the SMILES notation for 4-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]butan-2-ol?
The canonical SMILES for 4-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]butan-2-ol is CCOC(C)OCCCC1(CCC(C)O)SCCCS1.
What is the InChIKey of 4-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]butan-2-ol?
The InChIKey is UXTZDZLWPYDVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3S2/c1-4-17-14(3)18-10-5-8-15(9-7-13(2)16)19-11-6-12-20-15/h13-14,16H,4-12H2,1-3H3.
What are the key properties of 4-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]butan-2-ol?
4-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]butan-2-ol has a molecular weight of 322.54 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]butan-2-ol is sourced from PubChem (CID 588566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).