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

C5H12O3S — CID 18786215

IUPAC2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol
SMILESOCC(CO)(CO)CS
InChIInChI=1S/C5H12O3S/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
InChIKeySHPURXXQHTZDNE-UHFFFAOYSA-N
MW152.21 g/mol
LogP-1.12
Rot. Bonds4

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

2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol (PubChem CID 18786215) has the molecular formula C5H12O3S and a molecular weight of 152.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol
PubChem CID18786215
Molecular FormulaC5H12O3S
Molecular Weight152.21 g/mol
Exact Mass152.05
IUPAC Name2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol
SMILESOCC(CO)(CO)CS
InChIInChI=1S/C5H12O3S/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
InChIKeySHPURXXQHTZDNE-UHFFFAOYSA-N
XLogP-1.12
TPSA60.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.21
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dithiolane-4,4-dimethanol
CID 14277
2,2-Dimethyl-3-sulfanylpropan-1-ol
CID 331837
2,2-Bis(sulfanylmethyl)propane-1,3-diol
CID 251642
1,3-Propanediol, 2-mercapto-
CID 9812762
Mercapto-1,3-propanediol
CID 20501405
3-Mercapto-2,2-bis(mercaptomethyl)propan-1-ol
CID 227997
3-Methoxy-2-sulfanylpropan-1-ol
CID 20074376
3-Hydroxy-2,2-bis(hydroxymethyl)propanethial
CID 20321749
2,2-Di-(hydroxymethyl)-butanethiol
CID 21217019
2-(Sulfanylmethyl)propane-1,3-diol
CID 21248485
2-(Hydroxymethyl)-2-sulfanylpropane-1,3-diol
CID 21479512
2-[Bis(sulfanyl)-sulfanyloxymethyl]-2-(hydroxymethyl)-1-sulfanylpropane-1,3-diol
CID 21523671

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol (CID 18786215) is 2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol is OCC(CO)(CO)CS.
What is the InChIKey of 2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol?
The InChIKey is SHPURXXQHTZDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2.
What are the key properties of 2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol?
2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol has a molecular weight of 152.21 g/mol, XLogP of -1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol is sourced from PubChem (CID 18786215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).