2-propyl-2-(sulfanylmethyl)propane-1,3-diol

C7H16O2S — CID 15021997

IUPAC2-propyl-2-(sulfanylmethyl)propane-1,3-diol
SMILESCCCC(CO)(CO)CS
InChIInChI=1S/C7H16O2S/c1-2-3-7(4-8,5-9)6-10/h8-10H,2-6H2,1H3
InChIKeyZZFHTRGTFJXFEV-UHFFFAOYSA-N
MW164.27 g/mol
LogP0.69
Rot. Bonds5

About 2-propyl-2-(sulfanylmethyl)propane-1,3-diol

2-propyl-2-(sulfanylmethyl)propane-1,3-diol (PubChem CID 15021997) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 2-propyl-2-(sulfanylmethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-propyl-2-(sulfanylmethyl)propane-1,3-diol
PubChem CID15021997
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name2-propyl-2-(sulfanylmethyl)propane-1,3-diol
SMILESCCCC(CO)(CO)CS
InChIInChI=1S/C7H16O2S/c1-2-3-7(4-8,5-9)6-10/h8-10H,2-6H2,1H3
InChIKeyZZFHTRGTFJXFEV-UHFFFAOYSA-N
XLogP0.69
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2,4-Trimethyl-4-sulfanylpentane-1,3-diol
CID 12965083
2-Hydroxymethyl-2-n-propylpropan-1,3-dithiol
CID 19373302
2,2-Di-hydroxymethyl-3,3-dimethyl-butan-1-thiol
CID 19373362
2,2-Di-hydroxymethyl-4-methyl-pentan-1-thiol
CID 20075559
2,2-Di-hydroxymethyl-3-methyl-butan-1-thiol
CID 20075566
2,2-Di-hydroxymethyl-hexan-1-thiol
CID 20075584
2-Propyl-2-(1-sulfanylethyl)propane-1,3-diol
CID 20075590
2,2-Di-hydroxymethyl-3-methyl-pentan-1-thiol
CID 20075602
2-(2-Methylpropyl)-2-(1-sulfanylethyl)propane-1,3-diol
CID 20075609
2,2-Di-(hydroxymethyl)-butanethiol
CID 21217019
2-i-Butyl-2-hydroxymethylpropan-1,3-dithiol
CID 23172590
2-Methyl-2-(2-sulfanylethyl)propane-1,3-diol
CID 53916130

Frequently Asked Questions

What is the IUPAC name of 2-propyl-2-(sulfanylmethyl)propane-1,3-diol?
The IUPAC name of 2-propyl-2-(sulfanylmethyl)propane-1,3-diol (CID 15021997) is 2-propyl-2-(sulfanylmethyl)propane-1,3-diol.
What is the SMILES notation for 2-propyl-2-(sulfanylmethyl)propane-1,3-diol?
The canonical SMILES for 2-propyl-2-(sulfanylmethyl)propane-1,3-diol is CCCC(CO)(CO)CS.
What is the InChIKey of 2-propyl-2-(sulfanylmethyl)propane-1,3-diol?
The InChIKey is ZZFHTRGTFJXFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-2-3-7(4-8,5-9)6-10/h8-10H,2-6H2,1H3.
What are the key properties of 2-propyl-2-(sulfanylmethyl)propane-1,3-diol?
2-propyl-2-(sulfanylmethyl)propane-1,3-diol has a molecular weight of 164.27 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-2-(sulfanylmethyl)propane-1,3-diol is sourced from PubChem (CID 15021997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).