2,3-bis(butylsulfanyl)propanal

C11H22OS2 — CID 15211174

IUPAC2,3-bis(butylsulfanyl)propanal
SMILESCCCCSCC(C=O)SCCCC
InChIInChI=1S/C11H22OS2/c1-3-5-7-13-10-11(9-12)14-8-6-4-2/h9,11H,3-8,10H2,1-2H3
InChIKeyBUMQUDGXPMMAAD-UHFFFAOYSA-N
MW234.43 g/mol
LogP3.62
Rot. Bonds10

About 2,3-bis(butylsulfanyl)propanal

2,3-bis(butylsulfanyl)propanal (PubChem CID 15211174) has the molecular formula C11H22OS2 and a molecular weight of 234.43 g/mol. Its IUPAC name is 2,3-bis(butylsulfanyl)propanal.

Molecular Properties

Compound Name2,3-bis(butylsulfanyl)propanal
PubChem CID15211174
Molecular FormulaC11H22OS2
Molecular Weight234.43 g/mol
Exact Mass234.11
IUPAC Name2,3-bis(butylsulfanyl)propanal
SMILESCCCCSCC(C=O)SCCCC
InChIInChI=1S/C11H22OS2/c1-3-5-7-13-10-11(9-12)14-8-6-4-2/h9,11H,3-8,10H2,1-2H3
InChIKeyBUMQUDGXPMMAAD-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
1-butylsulfanylbutane-2-thiol
CID 141089021
1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane
CID 58986862
1-butylsulfanylbutane;hydroiodide
CID 160789075
CID 88794374
CID 88794374
2-dodecylsulfanyl-3-phenylpropanal
CID 23331263
3-(butylsulfanylmethyl)heptane
CID 54216540
1-(2-hexylsulfanylpropylsulfanyl)hexane
CID 4232997
3-butylsulfanylbutanal
CID 11423750
4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid
CID 90978357
3-butylsulfanyl-2-(methylamino)propan-1-ol
CID 64821482
2-octylsulfanylacetaldehyde
CID 57017153

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(butylsulfanyl)propanal?
The IUPAC name of 2,3-bis(butylsulfanyl)propanal (CID 15211174) is 2,3-bis(butylsulfanyl)propanal.
What is the SMILES notation for 2,3-bis(butylsulfanyl)propanal?
The canonical SMILES for 2,3-bis(butylsulfanyl)propanal is CCCCSCC(C=O)SCCCC.
What is the InChIKey of 2,3-bis(butylsulfanyl)propanal?
The InChIKey is BUMQUDGXPMMAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS2/c1-3-5-7-13-10-11(9-12)14-8-6-4-2/h9,11H,3-8,10H2,1-2H3.
What are the key properties of 2,3-bis(butylsulfanyl)propanal?
2,3-bis(butylsulfanyl)propanal has a molecular weight of 234.43 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(butylsulfanyl)propanal is sourced from PubChem (CID 15211174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).