ethanol;1-propylsulfanylpropane

C8H20OS — CID 175163753

IUPACethanol;1-propylsulfanylpropane
SMILESCCCSCCC.CCO
InChIInChI=1S/C6H14S.C2H6O/c1-3-5-7-6-4-2;1-2-3/h3-6H2,1-2H3;3H,2H2,1H3
InChIKeyVBOWWZPTKAVBGS-UHFFFAOYSA-N
MW164.31 g/mol
LogP2.54
Rot. Bonds4

About ethanol;1-propylsulfanylpropane

ethanol;1-propylsulfanylpropane (PubChem CID 175163753) has the molecular formula C8H20OS and a molecular weight of 164.31 g/mol. Its IUPAC name is ethanol;1-propylsulfanylpropane.

Molecular Properties

Compound Nameethanol;1-propylsulfanylpropane
PubChem CID175163753
Molecular FormulaC8H20OS
Molecular Weight164.31 g/mol
Exact Mass164.12
IUPAC Nameethanol;1-propylsulfanylpropane
SMILESCCCSCCC.CCO
InChIInChI=1S/C6H14S.C2H6O/c1-3-5-7-6-4-2;1-2-3/h3-6H2,1-2H3;3H,2H2,1H3
InChIKeyVBOWWZPTKAVBGS-UHFFFAOYSA-N
XLogP2.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.31
LogP ≤ 52.54
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 ethanol;1-propylsulfanylpropane?
The IUPAC name of ethanol;1-propylsulfanylpropane (CID 175163753) is ethanol;1-propylsulfanylpropane.
What is the SMILES notation for ethanol;1-propylsulfanylpropane?
The canonical SMILES for ethanol;1-propylsulfanylpropane is CCCSCCC.CCO.
What is the InChIKey of ethanol;1-propylsulfanylpropane?
The InChIKey is VBOWWZPTKAVBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S.C2H6O/c1-3-5-7-6-4-2;1-2-3/h3-6H2,1-2H3;3H,2H2,1H3.
What are the key properties of ethanol;1-propylsulfanylpropane?
ethanol;1-propylsulfanylpropane has a molecular weight of 164.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1-propylsulfanylpropane is sourced from PubChem (CID 175163753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).