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

C16H32O3S2 — CID 593791

IUPAC1-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]pentan-3-ol
SMILESCCOC(C)OCCCC1(CCC(O)CC)SCCCS1
InChIInChI=1S/C16H32O3S2/c1-4-15(17)8-10-16(20-12-7-13-21-16)9-6-11-19-14(3)18-5-2/h14-15,17H,4-13H2,1-3H3
InChIKeyJBIMONITOVULFC-UHFFFAOYSA-N
MW336.56 g/mol
LogP4.28
Rot. Bonds11

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

1-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]pentan-3-ol (PubChem CID 593791) has the molecular formula C16H32O3S2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 1-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]pentan-3-ol.

Molecular Properties

Compound Name1-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]pentan-3-ol
PubChem CID593791
Molecular FormulaC16H32O3S2
Molecular Weight336.56 g/mol
Exact Mass336.18
IUPAC Name1-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]pentan-3-ol
SMILESCCOC(C)OCCCC1(CCC(O)CC)SCCCS1
InChIInChI=1S/C16H32O3S2/c1-4-15(17)8-10-16(20-12-7-13-21-16)9-6-11-19-14(3)18-5-2/h14-15,17H,4-13H2,1-3H3
InChIKeyJBIMONITOVULFC-UHFFFAOYSA-N
XLogP4.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.56
LogP ≤ 54.28
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
2-Propyl-2-(11,13-dioxatetradecyl)-1,3-dithiane
CID 85907343
(2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane
CID 134937331
1,3-Dithiane, 2-(3-hydroxybutyl)-2-[3-(1-ethoxyethoxy)propyl]-
CID 588566
2-Butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane
CID 10521721
2-[9-(Methoxymethoxy)nonyl]-2-propyl-1,3-dithiane
CID 10569769
2-Butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane
CID 10892575
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
1-(3-Dodecylsulfanyldecan-2-yloxy)propan-1-ol
CID 87829358

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]pentan-3-ol?
The IUPAC name of 1-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]pentan-3-ol (CID 593791) is 1-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]pentan-3-ol.
What is the SMILES notation for 1-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]pentan-3-ol?
The canonical SMILES for 1-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]pentan-3-ol is CCOC(C)OCCCC1(CCC(O)CC)SCCCS1.
What is the InChIKey of 1-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]pentan-3-ol?
The InChIKey is JBIMONITOVULFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3S2/c1-4-15(17)8-10-16(20-12-7-13-21-16)9-6-11-19-14(3)18-5-2/h14-15,17H,4-13H2,1-3H3.
What are the key properties of 1-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]pentan-3-ol?
1-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]pentan-3-ol has a molecular weight of 336.56 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]pentan-3-ol is sourced from PubChem (CID 593791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).