2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane

C20H40O4S — CID 155596457

IUPAC2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane
SMILESCCCC(OC)OCCCCCSCCCCCOC1CCCCO1
InChIInChI=1S/C20H40O4S/c1-3-12-19(21-2)22-14-7-4-10-17-25-18-11-5-8-15-23-20-13-6-9-16-24-20/h19-20H,3-18H2,1-2H3
InChIKeyRRCCEDKURSYOPD-UHFFFAOYSA-N
MW376.60 g/mol
LogP5.39
Rot. Bonds17

About 2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane

2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane (PubChem CID 155596457) has the molecular formula C20H40O4S and a molecular weight of 376.60 g/mol. Its IUPAC name is 2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane.

Molecular Properties

Compound Name2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane
PubChem CID155596457
Molecular FormulaC20H40O4S
Molecular Weight376.60 g/mol
Exact Mass376.26
IUPAC Name2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane
SMILESCCCC(OC)OCCCCCSCCCCCOC1CCCCO1
InChIInChI=1S/C20H40O4S/c1-3-12-19(21-2)22-14-7-4-10-17-25-18-11-5-8-15-23-20-13-6-9-16-24-20/h19-20H,3-18H2,1-2H3
InChIKeyRRCCEDKURSYOPD-UHFFFAOYSA-N
XLogP5.39
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.60
LogP ≤ 55.39
H-Bond Donors ≤ 50
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'}

Analyze 2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-Bis(2,2-dimethoxyethyl)-1,3-dithiane
CID 14197976
2-(4-Butylsulfanylbut-3-ynoxy)oxane
CID 135084908
2-(5-Butylsulfanylpent-4-ynoxy)oxane
CID 135085670
2-[2-(3-Hexadecylsulfanyl-2-methoxypropoxy)ethoxy]oxane
CID 178271234
S-[5-(oxan-2-yloxy)pentyl] ethanethioate
CID 15086512
Tetrahydropyran-2-yl 2-[(tetrahydropyran-2-yl)thio]ethyl ether
CID 15238320
S-[2-[2-(oxan-2-yloxy)ethoxy]ethyl] ethanethioate
CID 19901029
S-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 19901088
2-(2-Butylsulfanyl-3-octadecoxypropoxy)oxane
CID 20432199
2-[2-[2-[2-(Oxan-2-yloxy)ethylsulfanyl]ethylsulfanyl]ethoxy]oxane
CID 20633389
2-[2-[3-[2-(Oxan-2-yloxy)ethylsulfanyl]propylsulfanyl]ethoxy]oxane
CID 20633391
2-[3-[3-[3-(Oxan-2-yloxy)propylsulfanyl]propylsulfanyl]propoxy]oxane
CID 20633393

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane?
The IUPAC name of 2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane (CID 155596457) is 2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane.
What is the SMILES notation for 2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane?
The canonical SMILES for 2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane is CCCC(OC)OCCCCCSCCCCCOC1CCCCO1.
What is the InChIKey of 2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane?
The InChIKey is RRCCEDKURSYOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4S/c1-3-12-19(21-2)22-14-7-4-10-17-25-18-11-5-8-15-23-20-13-6-9-16-24-20/h19-20H,3-18H2,1-2H3.
What are the key properties of 2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane?
2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane has a molecular weight of 376.60 g/mol, XLogP of 5.39, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(1-methoxybutoxy)pentylsulfanyl]pentoxy]oxane is sourced from PubChem (CID 155596457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).