1-(2,3-dipentoxypropylsulfanyl)hept-1-ene

C20H40O2S — CID 54053579

IUPAC1-(2,3-dipentoxypropylsulfanyl)hept-1-ene
SMILESCCCCCC=CSCC(COCCCCC)OCCCCC
InChIInChI=1S/C20H40O2S/c1-4-7-10-11-14-17-23-19-20(22-16-13-9-6-3)18-21-15-12-8-5-2/h14,17,20H,4-13,15-16,18-19H2,1-3H3
InChIKeyLUQJFGYDRWLCSZ-UHFFFAOYSA-N
MW344.61 g/mol
LogP6.60
Rot. Bonds18

About 1-(2,3-dipentoxypropylsulfanyl)hept-1-ene

1-(2,3-dipentoxypropylsulfanyl)hept-1-ene (PubChem CID 54053579) has the molecular formula C20H40O2S and a molecular weight of 344.61 g/mol. Its IUPAC name is 1-(2,3-dipentoxypropylsulfanyl)hept-1-ene.

Molecular Properties

Compound Name1-(2,3-dipentoxypropylsulfanyl)hept-1-ene
PubChem CID54053579
Molecular FormulaC20H40O2S
Molecular Weight344.61 g/mol
Exact Mass344.27
IUPAC Name1-(2,3-dipentoxypropylsulfanyl)hept-1-ene
SMILESCCCCCC=CSCC(COCCCCC)OCCCCC
InChIInChI=1S/C20H40O2S/c1-4-7-10-11-14-17-23-19-20(22-16-13-9-6-3)18-21-15-12-8-5-2/h14,17,20H,4-13,15-16,18-19H2,1-3H3
InChIKeyLUQJFGYDRWLCSZ-UHFFFAOYSA-N
XLogP6.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,3-dipentoxypropylsulfanyl)hept-1-ene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dipentoxypropylsulfanyl)hept-1-ene?
The IUPAC name of 1-(2,3-dipentoxypropylsulfanyl)hept-1-ene (CID 54053579) is 1-(2,3-dipentoxypropylsulfanyl)hept-1-ene.
What is the SMILES notation for 1-(2,3-dipentoxypropylsulfanyl)hept-1-ene?
The canonical SMILES for 1-(2,3-dipentoxypropylsulfanyl)hept-1-ene is CCCCCC=CSCC(COCCCCC)OCCCCC.
What is the InChIKey of 1-(2,3-dipentoxypropylsulfanyl)hept-1-ene?
The InChIKey is LUQJFGYDRWLCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2S/c1-4-7-10-11-14-17-23-19-20(22-16-13-9-6-3)18-21-15-12-8-5-2/h14,17,20H,4-13,15-16,18-19H2,1-3H3.
What are the key properties of 1-(2,3-dipentoxypropylsulfanyl)hept-1-ene?
1-(2,3-dipentoxypropylsulfanyl)hept-1-ene has a molecular weight of 344.61 g/mol, XLogP of 6.60, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dipentoxypropylsulfanyl)hept-1-ene is sourced from PubChem (CID 54053579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).