(E)-butan-2-ylidene-(3-ethenylhexyl)-methyl-λ4-sulfane

C13H25S+ — CID 91248920

IUPAC(E)-butan-2-ylidene-(3-ethenylhexyl)-methyl-λ4-sulfane
SMILESC=CC([CH+]C/S(C)=C(\C)CC)CCC
InChIInChI=1S/C13H25S/c1-6-9-13(8-3)10-11-14(5)12(4)7-2/h8,10,13H,3,6-7,9,11H2,1-2,4-5H3/q+1
InChIKeySXUOIWJZURXEFX-UHFFFAOYSA-N
MW213.41 g/mol
LogP4.29
Rot. Bonds7

About (E)-butan-2-ylidene-(3-ethenylhexyl)-methyl-λ4-sulfane

(E)-butan-2-ylidene-(3-ethenylhexyl)-methyl-λ4-sulfane (PubChem CID 91248920) has the molecular formula C13H25S+ and a molecular weight of 213.41 g/mol. Its IUPAC name is (E)-butan-2-ylidene-(3-ethenylhexyl)-methyl-λ4-sulfane.

Molecular Properties

Compound Name(E)-butan-2-ylidene-(3-ethenylhexyl)-methyl-λ4-sulfane
PubChem CID91248920
Molecular FormulaC13H25S+
Molecular Weight213.41 g/mol
Exact Mass213.17
IUPAC Name(E)-butan-2-ylidene-(3-ethenylhexyl)-methyl-λ4-sulfane
SMILESC=CC([CH+]C/S(C)=C(\C)CC)CCC
InChIInChI=1S/C13H25S/c1-6-9-13(8-3)10-11-14(5)12(4)7-2/h8,10,13H,3,6-7,9,11H2,1-2,4-5H3/q+1
InChIKeySXUOIWJZURXEFX-UHFFFAOYSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-butan-2-ylidene-(3-ethenylhexyl)-methyl-λ4-sulfane?
The IUPAC name of (E)-butan-2-ylidene-(3-ethenylhexyl)-methyl-λ4-sulfane (CID 91248920) is (E)-butan-2-ylidene-(3-ethenylhexyl)-methyl-λ4-sulfane.
What is the SMILES notation for (E)-butan-2-ylidene-(3-ethenylhexyl)-methyl-λ4-sulfane?
The canonical SMILES for (E)-butan-2-ylidene-(3-ethenylhexyl)-methyl-λ4-sulfane is C=CC([CH+]C/S(C)=C(\C)CC)CCC.
What is the InChIKey of (E)-butan-2-ylidene-(3-ethenylhexyl)-methyl-λ4-sulfane?
The InChIKey is SXUOIWJZURXEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25S/c1-6-9-13(8-3)10-11-14(5)12(4)7-2/h8,10,13H,3,6-7,9,11H2,1-2,4-5H3/q+1.
What are the key properties of (E)-butan-2-ylidene-(3-ethenylhexyl)-methyl-λ4-sulfane?
(E)-butan-2-ylidene-(3-ethenylhexyl)-methyl-λ4-sulfane has a molecular weight of 213.41 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-butan-2-ylidene-(3-ethenylhexyl)-methyl-λ4-sulfane is sourced from PubChem (CID 91248920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).