2-(hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol

C6H14O3S — CID 13136533

IUPAC2-(hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CSCO
InChIInChI=1S/C6H14O3S/c1-6(2-7,3-8)4-10-5-9/h7-9H,2-5H2,1H3
InChIKeyKTFFNAMDWKMKLS-UHFFFAOYSA-N
MW166.24 g/mol
LogP-0.34
Rot. Bonds5

About 2-(hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol

2-(hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol (PubChem CID 13136533) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is 2-(hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol
PubChem CID13136533
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Name2-(hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CSCO
InChIInChI=1S/C6H14O3S/c1-6(2-7,3-8)4-10-5-9/h7-9H,2-5H2,1H3
InChIKeyKTFFNAMDWKMKLS-UHFFFAOYSA-N
XLogP-0.34
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol?
The IUPAC name of 2-(hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol (CID 13136533) is 2-(hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol?
The canonical SMILES for 2-(hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol is CC(CO)(CO)CSCO.
What is the InChIKey of 2-(hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol?
The InChIKey is KTFFNAMDWKMKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-6(2-7,3-8)4-10-5-9/h7-9H,2-5H2,1H3.
What are the key properties of 2-(hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol?
2-(hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol has a molecular weight of 166.24 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol is sourced from PubChem (CID 13136533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).