2-(hydroxymethyl)thiane-3,5-diol

C6H12O3S — CID 130152138

IUPAC2-(hydroxymethyl)thiane-3,5-diol
SMILESOCC1SCC(O)CC1O
InChIInChI=1S/C6H12O3S/c7-2-6-5(9)1-4(8)3-10-6/h4-9H,1-3H2
InChIKeyFSDBZTPQPCBDAJ-UHFFFAOYSA-N
MW164.23 g/mol
LogP-0.79
Rot. Bonds1

About 2-(hydroxymethyl)thiane-3,5-diol

2-(hydroxymethyl)thiane-3,5-diol (PubChem CID 130152138) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-(hydroxymethyl)thiane-3,5-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)thiane-3,5-diol
PubChem CID130152138
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name2-(hydroxymethyl)thiane-3,5-diol
SMILESOCC1SCC(O)CC1O
InChIInChI=1S/C6H12O3S/c7-2-6-5(9)1-4(8)3-10-6/h4-9H,1-3H2
InChIKeyFSDBZTPQPCBDAJ-UHFFFAOYSA-N
XLogP-0.79
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3R,4S)-3-(hydroxymethyl)cyclopentane-1,2,4-triol
CID 11412460
trans-(1R,3R)-cyclohexane-1,2,3,5-tetrol
CID 45102944
(3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol
CID 144617204
(1S,2S,3R,4R)-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CID 10920662
4-(hydroxymethyl)cyclopentane-1,3-diol
CID 57158544
(1S,3R,4R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 176819979
(1S,2S,3S,4S,5R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11332802
cis-(1R,2S)-cyclopentane-1,2,4-triol
CID 11073392
5-prop-2-enylthiolan-3-ol
CID 57044967
2-(hydroxymethyl)-3,6-dimethylthian-4-ol
CID 143617465
(2R,3S,4R)-2-(hydroxymethyl)-3,4-dihydro-2H-thiopyran-3,4-diol
CID 21125538
(1S,2S,4R,5R)-cyclohexane-1,2,3,4,5-pentol
CID 10964847

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)thiane-3,5-diol?
The IUPAC name of 2-(hydroxymethyl)thiane-3,5-diol (CID 130152138) is 2-(hydroxymethyl)thiane-3,5-diol.
What is the SMILES notation for 2-(hydroxymethyl)thiane-3,5-diol?
The canonical SMILES for 2-(hydroxymethyl)thiane-3,5-diol is OCC1SCC(O)CC1O.
What is the InChIKey of 2-(hydroxymethyl)thiane-3,5-diol?
The InChIKey is FSDBZTPQPCBDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c7-2-6-5(9)1-4(8)3-10-6/h4-9H,1-3H2.
What are the key properties of 2-(hydroxymethyl)thiane-3,5-diol?
2-(hydroxymethyl)thiane-3,5-diol has a molecular weight of 164.23 g/mol, XLogP of -0.79, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)thiane-3,5-diol is sourced from PubChem (CID 130152138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).