3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane

C24H48O2S — CID 154085785

IUPAC3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane
SMILESCCCCCCOCCC=C(CCOCC(CC)CCCC)SCCCC
InChIInChI=1S/C24H48O2S/c1-5-9-12-13-18-25-19-14-16-24(27-21-11-7-3)17-20-26-22-23(8-4)15-10-6-2/h16,23H,5-15,17-22H2,1-4H3
InChIKeyLHQJOWHUJYDMTJ-UHFFFAOYSA-N
MW400.71 g/mol
LogP8.01
Rot. Bonds21

About 3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane

3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane (PubChem CID 154085785) has the molecular formula C24H48O2S and a molecular weight of 400.71 g/mol. Its IUPAC name is 3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane.

Molecular Properties

Compound Name3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane
PubChem CID154085785
Molecular FormulaC24H48O2S
Molecular Weight400.71 g/mol
Exact Mass400.34
IUPAC Name3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane
SMILESCCCCCCOCCC=C(CCOCC(CC)CCCC)SCCCC
InChIInChI=1S/C24H48O2S/c1-5-9-12-13-18-25-19-14-16-24(27-21-11-7-3)17-20-26-22-23(8-4)15-10-6-2/h16,23H,5-15,17-22H2,1-4H3
InChIKeyLHQJOWHUJYDMTJ-UHFFFAOYSA-N
XLogP8.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.71
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane 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

(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane
CID 57240776
3-Heptyl-4-(2-hex-3-enoxyethyl)thiolane
CID 57278974
(2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene
CID 126516261

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane?
The IUPAC name of 3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane (CID 154085785) is 3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane.
What is the SMILES notation for 3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane?
The canonical SMILES for 3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane is CCCCCCOCCC=C(CCOCC(CC)CCCC)SCCCC.
What is the InChIKey of 3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane?
The InChIKey is LHQJOWHUJYDMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2S/c1-5-9-12-13-18-25-19-14-16-24(27-21-11-7-3)17-20-26-22-23(8-4)15-10-6-2/h16,23H,5-15,17-22H2,1-4H3.
What are the key properties of 3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane?
3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane has a molecular weight of 400.71 g/mol, XLogP of 8.01, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane is sourced from PubChem (CID 154085785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).