2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol

C7H16O3S — CID 13136534

IUPAC2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol
SMILESCCCSC(CO)(CO)CO
InChIInChI=1S/C7H16O3S/c1-2-3-11-7(4-8,5-9)6-10/h8-10H,2-6H2,1H3
InChIKeyQOLOCQPRRNHCSN-UHFFFAOYSA-N
MW180.27 g/mol
LogP-0.15
Rot. Bonds6

About 2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol

2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol (PubChem CID 13136534) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol
PubChem CID13136534
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol
SMILESCCCSC(CO)(CO)CO
InChIInChI=1S/C7H16O3S/c1-2-3-11-7(4-8,5-9)6-10/h8-10H,2-6H2,1H3
InChIKeyQOLOCQPRRNHCSN-UHFFFAOYSA-N
XLogP-0.15
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol (CID 13136534) is 2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol is CCCSC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol?
The InChIKey is QOLOCQPRRNHCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-2-3-11-7(4-8,5-9)6-10/h8-10H,2-6H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol?
2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol has a molecular weight of 180.27 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol is sourced from PubChem (CID 13136534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).