2,2-bis(methylsulfanylmethyl)propane-1,3-diol

C7H16O2S2 — CID 20691791

IUPAC2,2-bis(methylsulfanylmethyl)propane-1,3-diol
SMILESCSCC(CO)(CO)CSC
InChIInChI=1S/C7H16O2S2/c1-10-5-7(3-8,4-9)6-11-2/h8-9H,3-6H2,1-2H3
InChIKeyMZDBSJFGEVDJDK-UHFFFAOYSA-N
MW196.34 g/mol
LogP0.68
Rot. Bonds6

About 2,2-bis(methylsulfanylmethyl)propane-1,3-diol

2,2-bis(methylsulfanylmethyl)propane-1,3-diol (PubChem CID 20691791) has the molecular formula C7H16O2S2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 2,2-bis(methylsulfanylmethyl)propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis(methylsulfanylmethyl)propane-1,3-diol
PubChem CID20691791
Molecular FormulaC7H16O2S2
Molecular Weight196.34 g/mol
Exact Mass196.06
IUPAC Name2,2-bis(methylsulfanylmethyl)propane-1,3-diol
SMILESCSCC(CO)(CO)CSC
InChIInChI=1S/C7H16O2S2/c1-10-5-7(3-8,4-9)6-11-2/h8-9H,3-6H2,1-2H3
InChIKeyMZDBSJFGEVDJDK-UHFFFAOYSA-N
XLogP0.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Thietane-3,3-diyldimethanol
CID 21463372
2,2-Dimethyl-3-(methylsulfanyl)propan-1-ol
CID 58108003
[5-(Hydroxymethyl)-1,3-dithian-5-yl]methanol
CID 59286722
2,2-Bis(acetylthiomethyl)-1,3-propandiol
CID 129868387
2-(Hydroxymethylsulfanylmethyl)-2-methylpropane-1,3-diol
CID 13136533
2-(Hydroxymethyl)-2-propylsulfanylpropane-1,3-diol
CID 13136534
2-(Methylsulfanylmethyl)propane-1,3-diol
CID 20432235
1-[3-(1-Hydroxyethylsulfanyl)-2-(1-hydroxyethylsulfanylmethyl)-2-methylpropyl]sulfanylethanol
CID 20488981
2-Methyl-2-(2-methylsulfanylethyl)propane-1,3-diol
CID 20669297
2-[3-(2-Hydroxyethylsulfanyl)-2-(2-hydroxyethylsulfanylmethyl)-2-methylpropyl]sulfanylethanol
CID 53943093
2,2-Bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol
CID 54192235
CID 57870995
CID 57870995

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(methylsulfanylmethyl)propane-1,3-diol?
The IUPAC name of 2,2-bis(methylsulfanylmethyl)propane-1,3-diol (CID 20691791) is 2,2-bis(methylsulfanylmethyl)propane-1,3-diol.
What is the SMILES notation for 2,2-bis(methylsulfanylmethyl)propane-1,3-diol?
The canonical SMILES for 2,2-bis(methylsulfanylmethyl)propane-1,3-diol is CSCC(CO)(CO)CSC.
What is the InChIKey of 2,2-bis(methylsulfanylmethyl)propane-1,3-diol?
The InChIKey is MZDBSJFGEVDJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S2/c1-10-5-7(3-8,4-9)6-11-2/h8-9H,3-6H2,1-2H3.
What are the key properties of 2,2-bis(methylsulfanylmethyl)propane-1,3-diol?
2,2-bis(methylsulfanylmethyl)propane-1,3-diol has a molecular weight of 196.34 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(methylsulfanylmethyl)propane-1,3-diol is sourced from PubChem (CID 20691791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).