(1E)-1-ethylsulfanylbuta-1,3-diene

C6H10S — CID 5367926

IUPAC(1E)-1-ethylsulfanylbuta-1,3-diene
SMILESC=C/C=C/SCC
InChIInChI=1S/C6H10S/c1-3-5-6-7-4-2/h3,5-6H,1,4H2,2H3/b6-5+
InChIKeyHUJACFFDWQVEPL-AATRIKPKSA-N
MW114.21 g/mol
LogP2.44
Rot. Bonds3

About (1E)-1-ethylsulfanylbuta-1,3-diene

(1E)-1-ethylsulfanylbuta-1,3-diene (PubChem CID 5367926) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is (1E)-1-ethylsulfanylbuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-ethylsulfanylbuta-1,3-diene
PubChem CID5367926
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Name(1E)-1-ethylsulfanylbuta-1,3-diene
SMILESC=C/C=C/SCC
InChIInChI=1S/C6H10S/c1-3-5-6-7-4-2/h3,5-6H,1,4H2,2H3/b6-5+
InChIKeyHUJACFFDWQVEPL-AATRIKPKSA-N
XLogP2.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-ethylsulfanylbuta-1,3-diene?
The IUPAC name of (1E)-1-ethylsulfanylbuta-1,3-diene (CID 5367926) is (1E)-1-ethylsulfanylbuta-1,3-diene.
What is the SMILES notation for (1E)-1-ethylsulfanylbuta-1,3-diene?
The canonical SMILES for (1E)-1-ethylsulfanylbuta-1,3-diene is C=C/C=C/SCC.
What is the InChIKey of (1E)-1-ethylsulfanylbuta-1,3-diene?
The InChIKey is HUJACFFDWQVEPL-AATRIKPKSA-N. The full InChI is InChI=1S/C6H10S/c1-3-5-6-7-4-2/h3,5-6H,1,4H2,2H3/b6-5+.
What are the key properties of (1E)-1-ethylsulfanylbuta-1,3-diene?
(1E)-1-ethylsulfanylbuta-1,3-diene has a molecular weight of 114.21 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-ethylsulfanylbuta-1,3-diene is sourced from PubChem (CID 5367926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).