(E)-1,1,4,4-tetrakis(propylsulfanyl)but-2-ene

C16H32S4 — CID 91723910

IUPAC(E)-1,1,4,4-tetrakis(propylsulfanyl)but-2-ene
SMILESCCCSC(/C=C/C(SCCC)SCCC)SCCC
InChIInChI=1S/C16H32S4/c1-5-11-17-15(18-12-6-2)9-10-16(19-13-7-3)20-14-8-4/h9-10,15-16H,5-8,11-14H2,1-4H3/b10-9+
InChIKeyVVLCCRJXCRFJNO-MDZDMXLPSA-N
MW352.70 g/mol
LogP6.77
Rot. Bonds14

About (E)-1,1,4,4-tetrakis(propylsulfanyl)but-2-ene

(E)-1,1,4,4-tetrakis(propylsulfanyl)but-2-ene (PubChem CID 91723910) has the molecular formula C16H32S4 and a molecular weight of 352.70 g/mol. Its IUPAC name is (E)-1,1,4,4-tetrakis(propylsulfanyl)but-2-ene.

Molecular Properties

Compound Name(E)-1,1,4,4-tetrakis(propylsulfanyl)but-2-ene
PubChem CID91723910
Molecular FormulaC16H32S4
Molecular Weight352.70 g/mol
Exact Mass352.14
IUPAC Name(E)-1,1,4,4-tetrakis(propylsulfanyl)but-2-ene
SMILESCCCSC(/C=C/C(SCCC)SCCC)SCCC
InChIInChI=1S/C16H32S4/c1-5-11-17-15(18-12-6-2)9-10-16(19-13-7-3)20-14-8-4/h9-10,15-16H,5-8,11-14H2,1-4H3/b10-9+
InChIKeyVVLCCRJXCRFJNO-MDZDMXLPSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.70
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,4,4-tetrakis(propylsulfanyl)but-2-ene?
The IUPAC name of (E)-1,1,4,4-tetrakis(propylsulfanyl)but-2-ene (CID 91723910) is (E)-1,1,4,4-tetrakis(propylsulfanyl)but-2-ene.
What is the SMILES notation for (E)-1,1,4,4-tetrakis(propylsulfanyl)but-2-ene?
The canonical SMILES for (E)-1,1,4,4-tetrakis(propylsulfanyl)but-2-ene is CCCSC(/C=C/C(SCCC)SCCC)SCCC.
What is the InChIKey of (E)-1,1,4,4-tetrakis(propylsulfanyl)but-2-ene?
The InChIKey is VVLCCRJXCRFJNO-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H32S4/c1-5-11-17-15(18-12-6-2)9-10-16(19-13-7-3)20-14-8-4/h9-10,15-16H,5-8,11-14H2,1-4H3/b10-9+.
What are the key properties of (E)-1,1,4,4-tetrakis(propylsulfanyl)but-2-ene?
(E)-1,1,4,4-tetrakis(propylsulfanyl)but-2-ene has a molecular weight of 352.70 g/mol, XLogP of 6.77, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,4,4-tetrakis(propylsulfanyl)but-2-ene is sourced from PubChem (CID 91723910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).