propane-1,2-diol;1-propylsulfanylpropane

C9H22O2S — CID 174932498

IUPACpropane-1,2-diol;1-propylsulfanylpropane
SMILESCC(O)CO.CCCSCCC
InChIInChI=1S/C6H14S.C3H8O2/c1-3-5-7-6-4-2;1-3(5)2-4/h3-6H2,1-2H3;3-5H,2H2,1H3
InChIKeyKPRBWXGMNLJBMC-UHFFFAOYSA-N
MW194.34 g/mol
LogP1.90
Rot. Bonds5

About propane-1,2-diol;1-propylsulfanylpropane

propane-1,2-diol;1-propylsulfanylpropane (PubChem CID 174932498) has the molecular formula C9H22O2S and a molecular weight of 194.34 g/mol. Its IUPAC name is propane-1,2-diol;1-propylsulfanylpropane.

Molecular Properties

Compound Namepropane-1,2-diol;1-propylsulfanylpropane
PubChem CID174932498
Molecular FormulaC9H22O2S
Molecular Weight194.34 g/mol
Exact Mass194.13
IUPAC Namepropane-1,2-diol;1-propylsulfanylpropane
SMILESCC(O)CO.CCCSCCC
InChIInChI=1S/C6H14S.C3H8O2/c1-3-5-7-6-4-2;1-3(5)2-4/h3-6H2,1-2H3;3-5H,2H2,1H3
InChIKeyKPRBWXGMNLJBMC-UHFFFAOYSA-N
XLogP1.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propane-1,2-diol;1-propylsulfanylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethanol;1-propylsulfanylpropane
CID 175163753
propane-1,2-diol
CID 23506506
pentane;propane-1,2-diol
CID 88731847
CID 160650971
CID 160650971
propane-1,2-diol;silver
CID 158521790
propane-1,2-diol;tetraethylazanium;hydroxide
CID 175392137
3-propylsulfanyl-1-sulfanylpropan-1-ol
CID 21487432
propane-1,2-diol;trihydrochloride;dihydrofluoride
CID 174772875
methanol;propane-1,2-diol;hydrochloride
CID 88632623
CID 158929584
CID 158929584
chloroform;propane-1,2-diol
CID 159626759
nitroxyl;propane-1,2-diol
CID 175455323

Frequently Asked Questions

What is the IUPAC name of propane-1,2-diol;1-propylsulfanylpropane?
The IUPAC name of propane-1,2-diol;1-propylsulfanylpropane (CID 174932498) is propane-1,2-diol;1-propylsulfanylpropane.
What is the SMILES notation for propane-1,2-diol;1-propylsulfanylpropane?
The canonical SMILES for propane-1,2-diol;1-propylsulfanylpropane is CC(O)CO.CCCSCCC.
What is the InChIKey of propane-1,2-diol;1-propylsulfanylpropane?
The InChIKey is KPRBWXGMNLJBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S.C3H8O2/c1-3-5-7-6-4-2;1-3(5)2-4/h3-6H2,1-2H3;3-5H,2H2,1H3.
What are the key properties of propane-1,2-diol;1-propylsulfanylpropane?
propane-1,2-diol;1-propylsulfanylpropane has a molecular weight of 194.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2-diol;1-propylsulfanylpropane is sourced from PubChem (CID 174932498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).