3-butylsulfanylpropane-1,2-diol

C7H16O2S — CID 3020344

IUPAC3-butylsulfanylpropane-1,2-diol
SMILESCCCCSCC(O)CO
InChIInChI=1S/C7H16O2S/c1-2-3-4-10-6-7(9)5-8/h7-9H,2-6H2,1H3
InChIKeyGXPOMGCOBZJZAW-UHFFFAOYSA-N
MW164.27 g/mol
LogP0.87
Rot. Bonds6

About 3-butylsulfanylpropane-1,2-diol

3-butylsulfanylpropane-1,2-diol (PubChem CID 3020344) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 3-butylsulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-butylsulfanylpropane-1,2-diol
PubChem CID3020344
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name3-butylsulfanylpropane-1,2-diol
SMILESCCCCSCC(O)CO
InChIInChI=1S/C7H16O2S/c1-2-3-4-10-6-7(9)5-8/h7-9H,2-6H2,1H3
InChIKeyGXPOMGCOBZJZAW-UHFFFAOYSA-N
XLogP0.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butylsulfanylpropane-1,2-diol?
The IUPAC name of 3-butylsulfanylpropane-1,2-diol (CID 3020344) is 3-butylsulfanylpropane-1,2-diol.
What is the SMILES notation for 3-butylsulfanylpropane-1,2-diol?
The canonical SMILES for 3-butylsulfanylpropane-1,2-diol is CCCCSCC(O)CO.
What is the InChIKey of 3-butylsulfanylpropane-1,2-diol?
The InChIKey is GXPOMGCOBZJZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-2-3-4-10-6-7(9)5-8/h7-9H,2-6H2,1H3.
What are the key properties of 3-butylsulfanylpropane-1,2-diol?
3-butylsulfanylpropane-1,2-diol has a molecular weight of 164.27 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanylpropane-1,2-diol is sourced from PubChem (CID 3020344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).