3-butylsulfanylprop-2-en-1-ol

C7H14OS — CID 73198553

IUPAC3-butylsulfanylprop-2-en-1-ol
SMILESCCCCSC=CCO
InChIInChI=1S/C7H14OS/c1-2-3-6-9-7-4-5-8/h4,7-8H,2-3,5-6H2,1H3
InChIKeyNBCUAVXBMUACNV-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.03
Rot. Bonds5

About 3-butylsulfanylprop-2-en-1-ol

3-butylsulfanylprop-2-en-1-ol (PubChem CID 73198553) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 3-butylsulfanylprop-2-en-1-ol.

Molecular Properties

Compound Name3-butylsulfanylprop-2-en-1-ol
PubChem CID73198553
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name3-butylsulfanylprop-2-en-1-ol
SMILESCCCCSC=CCO
InChIInChI=1S/C7H14OS/c1-2-3-6-9-7-4-5-8/h4,7-8H,2-3,5-6H2,1H3
InChIKeyNBCUAVXBMUACNV-UHFFFAOYSA-N
XLogP2.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanylprop-2-en-1-ol?
The IUPAC name of 3-butylsulfanylprop-2-en-1-ol (CID 73198553) is 3-butylsulfanylprop-2-en-1-ol.
What is the SMILES notation for 3-butylsulfanylprop-2-en-1-ol?
The canonical SMILES for 3-butylsulfanylprop-2-en-1-ol is CCCCSC=CCO.
What is the InChIKey of 3-butylsulfanylprop-2-en-1-ol?
The InChIKey is NBCUAVXBMUACNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-2-3-6-9-7-4-5-8/h4,7-8H,2-3,5-6H2,1H3.
What are the key properties of 3-butylsulfanylprop-2-en-1-ol?
3-butylsulfanylprop-2-en-1-ol has a molecular weight of 146.25 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanylprop-2-en-1-ol is sourced from PubChem (CID 73198553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).