4-propan-2-ylsulfanylbutanal

C7H14OS — CID 175545275

IUPAC4-propan-2-ylsulfanylbutanal
SMILESCC(C)SCCCC=O
InChIInChI=1S/C7H14OS/c1-7(2)9-6-4-3-5-8/h5,7H,3-4,6H2,1-2H3
InChIKeyGZTKBFSSDSPISA-UHFFFAOYSA-N
MW146.26 g/mol
LogP2.11
Rot. Bonds5

About 4-propan-2-ylsulfanylbutanal

4-propan-2-ylsulfanylbutanal (PubChem CID 175545275) has the molecular formula C7H14OS and a molecular weight of 146.26 g/mol. Its IUPAC name is 4-propan-2-ylsulfanylbutanal.

Molecular Properties

Compound Name4-propan-2-ylsulfanylbutanal
PubChem CID175545275
Molecular FormulaC7H14OS
Molecular Weight146.26 g/mol
Exact Mass146.08
IUPAC Name4-propan-2-ylsulfanylbutanal
SMILESCC(C)SCCCC=O
InChIInChI=1S/C7H14OS/c1-7(2)9-6-4-3-5-8/h5,7H,3-4,6H2,1-2H3
InChIKeyGZTKBFSSDSPISA-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-propan-2-ylsulfanyl-3-(3-propan-2-ylsulfanylpropylsulfanyl)propane
CID 15793667
7-propan-2-ylsulfanylhept-1-ene
CID 23466756
4-heptylsulfanylbutanal
CID 173393957
4-(propyldisulfanyl)butanal
CID 123666253
3-methylpentane;pentanal
CID 142027921
neodymium;pentanal
CID 87838749
pentanal;stannane
CID 173131916
4,4-dimethyl-1-propan-2-ylsulfanylpentane
CID 59397742
4-propan-2-ylsulfanylbutanehydrazide
CID 63581042
3-butylsulfanylbutanal
CID 11423750
5,7,9-trimethyldecanal
CID 135207816
pentanal;pent-2-enal
CID 159280720

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfanylbutanal?
The IUPAC name of 4-propan-2-ylsulfanylbutanal (CID 175545275) is 4-propan-2-ylsulfanylbutanal.
What is the SMILES notation for 4-propan-2-ylsulfanylbutanal?
The canonical SMILES for 4-propan-2-ylsulfanylbutanal is CC(C)SCCCC=O.
What is the InChIKey of 4-propan-2-ylsulfanylbutanal?
The InChIKey is GZTKBFSSDSPISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-7(2)9-6-4-3-5-8/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 4-propan-2-ylsulfanylbutanal?
4-propan-2-ylsulfanylbutanal has a molecular weight of 146.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfanylbutanal is sourced from PubChem (CID 175545275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).