2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial

C13H24O3S — CID 122462108

IUPAC2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial
SMILESCC(C)COC(C)(C)CCSC(C=O)CC=O
InChIInChI=1S/C13H24O3S/c1-11(2)10-16-13(3,4)6-8-17-12(9-15)5-7-14/h7,9,11-12H,5-6,8,10H2,1-4H3
InChIKeyBOYSZSVDGFPNBK-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.72
Rot. Bonds10

About 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial

2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial (PubChem CID 122462108) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial.

Molecular Properties

Compound Name2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial
PubChem CID122462108
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial
SMILESCC(C)COC(C)(C)CCSC(C=O)CC=O
InChIInChI=1S/C13H24O3S/c1-11(2)10-16-13(3,4)6-8-17-12(9-15)5-7-14/h7,9,11-12H,5-6,8,10H2,1-4H3
InChIKeyBOYSZSVDGFPNBK-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial?
The IUPAC name of 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial (CID 122462108) is 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial.
What is the SMILES notation for 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial?
The canonical SMILES for 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial is CC(C)COC(C)(C)CCSC(C=O)CC=O.
What is the InChIKey of 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial?
The InChIKey is BOYSZSVDGFPNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-11(2)10-16-13(3,4)6-8-17-12(9-15)5-7-14/h7,9,11-12H,5-6,8,10H2,1-4H3.
What are the key properties of 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial?
2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial has a molecular weight of 260.40 g/mol, XLogP of 2.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial is sourced from PubChem (CID 122462108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).