2,3-bis(butylsulfanyl)buta-1,3-diene

C12H22S2 — CID 87361196

IUPAC2,3-bis(butylsulfanyl)buta-1,3-diene
SMILESC=C(SCCCC)C(=C)SCCCC
InChIInChI=1S/C12H22S2/c1-5-7-9-13-11(3)12(4)14-10-8-6-2/h3-10H2,1-2H3
InChIKeyXUOOIYBVRVFKMY-UHFFFAOYSA-N
MW230.44 g/mol
LogP5.08
Rot. Bonds9

About 2,3-bis(butylsulfanyl)buta-1,3-diene

2,3-bis(butylsulfanyl)buta-1,3-diene (PubChem CID 87361196) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 2,3-bis(butylsulfanyl)buta-1,3-diene.

Molecular Properties

Compound Name2,3-bis(butylsulfanyl)buta-1,3-diene
PubChem CID87361196
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name2,3-bis(butylsulfanyl)buta-1,3-diene
SMILESC=C(SCCCC)C(=C)SCCCC
InChIInChI=1S/C12H22S2/c1-5-7-9-13-11(3)12(4)14-10-8-6-2/h3-10H2,1-2H3
InChIKeyXUOOIYBVRVFKMY-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-prop-1-en-2-ylsulfanylbutane
CID 88558402
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
3-butylsulfanyl-2-(butylsulfanylmethyl)prop-1-ene
CID 88752987
CID 159121999
CID 159121999
S-butyl nonanethioate
CID 10421399
S-butyl 2,2-dimethylpropanethioate
CID 12634487
methyl butylsulfanylformate
CID 18471928
2-butylsulfanylhex-2-ene
CID 71441650
1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol
CID 134893867
1-(1-pentylsulfonylethenylsulfanyl)pentane
CID 173290017
1-dodecylsulfanyldodecane;2-methylprop-1-ene
CID 88731676
pentyl ethanedithioate
CID 157162445

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(butylsulfanyl)buta-1,3-diene?
The IUPAC name of 2,3-bis(butylsulfanyl)buta-1,3-diene (CID 87361196) is 2,3-bis(butylsulfanyl)buta-1,3-diene.
What is the SMILES notation for 2,3-bis(butylsulfanyl)buta-1,3-diene?
The canonical SMILES for 2,3-bis(butylsulfanyl)buta-1,3-diene is C=C(SCCCC)C(=C)SCCCC.
What is the InChIKey of 2,3-bis(butylsulfanyl)buta-1,3-diene?
The InChIKey is XUOOIYBVRVFKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-5-7-9-13-11(3)12(4)14-10-8-6-2/h3-10H2,1-2H3.
What are the key properties of 2,3-bis(butylsulfanyl)buta-1,3-diene?
2,3-bis(butylsulfanyl)buta-1,3-diene has a molecular weight of 230.44 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(butylsulfanyl)buta-1,3-diene is sourced from PubChem (CID 87361196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).