(1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene

C12H22O4S2 — CID 5286933

IUPAC(1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene
SMILESCCCCS(=O)(=O)/C=C\C=C\S(=O)(=O)CCCC
InChIInChI=1S/C12H22O4S2/c1-3-5-9-17(13,14)11-7-8-12-18(15,16)10-6-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b11-7-,12-8+
InChIKeyAWAPBXGSDGWNHK-NTLHZVPKSA-N
MW294.44 g/mol
LogP2.44
Rot. Bonds9

About (1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene

(1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene (PubChem CID 5286933) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene.

Molecular Properties

Compound Name(1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene
PubChem CID5286933
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Name(1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene
SMILESCCCCS(=O)(=O)/C=C\C=C\S(=O)(=O)CCCC
InChIInChI=1S/C12H22O4S2/c1-3-5-9-17(13,14)11-7-8-12-18(15,16)10-6-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b11-7-,12-8+
InChIKeyAWAPBXGSDGWNHK-NTLHZVPKSA-N
XLogP2.44
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1E,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene
CID 6254835
1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane
CID 173411073
1,6-bis(ethylsulfonyl)hexa-1,3,5-triene
CID 57048521
1-(2-propylsulfonylethenylsulfonyl)propane
CID 14212
methyl (E)-3-pentylsulfonylprop-2-enoate
CID 106435856
methyl 3-decylsulfonylprop-2-enoate
CID 508463
lithium butylsulfonylazanide
CID 141349237
calcium;1-butylsulfonylbutane;dichloride
CID 174621632
1-ethylsulfonylsulfonylbutane
CID 141390802
lithium butane-1-sulfonate
CID 23684871
butylsulfonylchloranium
CID 20752756
CID 175918224
CID 175918224

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene?
The IUPAC name of (1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene (CID 5286933) is (1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene.
What is the SMILES notation for (1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene?
The canonical SMILES for (1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene is CCCCS(=O)(=O)/C=C\C=C\S(=O)(=O)CCCC.
What is the InChIKey of (1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene?
The InChIKey is AWAPBXGSDGWNHK-NTLHZVPKSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-3-5-9-17(13,14)11-7-8-12-18(15,16)10-6-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b11-7-,12-8+.
What are the key properties of (1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene?
(1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene has a molecular weight of 294.44 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene is sourced from PubChem (CID 5286933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).