propan-1-amine;4-sulfanylbutanal

C7H17NOS — CID 171807408

IUPACpropan-1-amine;4-sulfanylbutanal
SMILESCCCN.O=CCCCS
InChIInChI=1S/C4H8OS.C3H9N/c5-3-1-2-4-6;1-2-3-4/h3,6H,1-2,4H2;2-4H2,1H3
InChIKeyVWUXRJHLAKRKSF-UHFFFAOYSA-N
MW163.29 g/mol
LogP1.25
Rot. Bonds4

About propan-1-amine;4-sulfanylbutanal

propan-1-amine;4-sulfanylbutanal (PubChem CID 171807408) has the molecular formula C7H17NOS and a molecular weight of 163.29 g/mol. Its IUPAC name is propan-1-amine;4-sulfanylbutanal.

Molecular Properties

Compound Namepropan-1-amine;4-sulfanylbutanal
PubChem CID171807408
Molecular FormulaC7H17NOS
Molecular Weight163.29 g/mol
Exact Mass163.10
IUPAC Namepropan-1-amine;4-sulfanylbutanal
SMILESCCCN.O=CCCCS
InChIInChI=1S/C4H8OS.C3H9N/c5-3-1-2-4-6;1-2-3-4/h3,6H,1-2,4H2;2-4H2,1H3
InChIKeyVWUXRJHLAKRKSF-UHFFFAOYSA-N
XLogP1.25
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 91518862
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pentanal;stannane
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CID 87838749
butanal;pentanedial
CID 87991120
hexanal;trihydrochloride
CID 175325753
pentanal;silver;vanadium
CID 87225713
hexanal;titanium
CID 87066655
decanal;decane
CID 157361056
9-amino-5-propylnonanal
CID 151747721
acetaldehyde;2-aminoethanethiol
CID 159451967
19-oxodocosanal
CID 54396259

Frequently Asked Questions

What is the IUPAC name of propan-1-amine;4-sulfanylbutanal?
The IUPAC name of propan-1-amine;4-sulfanylbutanal (CID 171807408) is propan-1-amine;4-sulfanylbutanal.
What is the SMILES notation for propan-1-amine;4-sulfanylbutanal?
The canonical SMILES for propan-1-amine;4-sulfanylbutanal is CCCN.O=CCCCS.
What is the InChIKey of propan-1-amine;4-sulfanylbutanal?
The InChIKey is VWUXRJHLAKRKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS.C3H9N/c5-3-1-2-4-6;1-2-3-4/h3,6H,1-2,4H2;2-4H2,1H3.
What are the key properties of propan-1-amine;4-sulfanylbutanal?
propan-1-amine;4-sulfanylbutanal has a molecular weight of 163.29 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-1-amine;4-sulfanylbutanal is sourced from PubChem (CID 171807408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).