2,2-bis(butylsulfanyl)propanal

C11H22OS2 — CID 12021381

IUPAC2,2-bis(butylsulfanyl)propanal
SMILESCCCCSC(C)(C=O)SCCCC
InChIInChI=1S/C11H22OS2/c1-4-6-8-13-11(3,10-12)14-9-7-5-2/h10H,4-9H2,1-3H3
InChIKeyXHWDMDTZNRLLJY-UHFFFAOYSA-N
MW234.43 g/mol
LogP3.97
Rot. Bonds9

About 2,2-bis(butylsulfanyl)propanal

2,2-bis(butylsulfanyl)propanal (PubChem CID 12021381) has the molecular formula C11H22OS2 and a molecular weight of 234.43 g/mol. Its IUPAC name is 2,2-bis(butylsulfanyl)propanal.

Molecular Properties

Compound Name2,2-bis(butylsulfanyl)propanal
PubChem CID12021381
Molecular FormulaC11H22OS2
Molecular Weight234.43 g/mol
Exact Mass234.11
IUPAC Name2,2-bis(butylsulfanyl)propanal
SMILESCCCCSC(C)(C=O)SCCCC
InChIInChI=1S/C11H22OS2/c1-4-6-8-13-11(3,10-12)14-9-7-5-2/h10H,4-9H2,1-3H3
InChIKeyXHWDMDTZNRLLJY-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.43
LogP ≤ 53.97
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(butylsulfanyl)propanal?
The IUPAC name of 2,2-bis(butylsulfanyl)propanal (CID 12021381) is 2,2-bis(butylsulfanyl)propanal.
What is the SMILES notation for 2,2-bis(butylsulfanyl)propanal?
The canonical SMILES for 2,2-bis(butylsulfanyl)propanal is CCCCSC(C)(C=O)SCCCC.
What is the InChIKey of 2,2-bis(butylsulfanyl)propanal?
The InChIKey is XHWDMDTZNRLLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS2/c1-4-6-8-13-11(3,10-12)14-9-7-5-2/h10H,4-9H2,1-3H3.
What are the key properties of 2,2-bis(butylsulfanyl)propanal?
2,2-bis(butylsulfanyl)propanal has a molecular weight of 234.43 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(butylsulfanyl)propanal is sourced from PubChem (CID 12021381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).