1-(thian-4-yl)ethane-1,2-diol

C7H14O2S — CID 117238988

IUPAC1-(thian-4-yl)ethane-1,2-diol
SMILESOCC(O)C1CCSCC1
InChIInChI=1S/C7H14O2S/c8-5-7(9)6-1-3-10-4-2-6/h6-9H,1-5H2
InChIKeyQIJUHPCRTSJAHI-UHFFFAOYSA-N
MW162.25 g/mol
LogP0.48
Rot. Bonds2

About 1-(thian-4-yl)ethane-1,2-diol

1-(thian-4-yl)ethane-1,2-diol (PubChem CID 117238988) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 1-(thian-4-yl)ethane-1,2-diol.

Molecular Properties

Compound Name1-(thian-4-yl)ethane-1,2-diol
PubChem CID117238988
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name1-(thian-4-yl)ethane-1,2-diol
SMILESOCC(O)C1CCSCC1
InChIInChI=1S/C7H14O2S/c8-5-7(9)6-1-3-10-4-2-6/h6-9H,1-5H2
InChIKeyQIJUHPCRTSJAHI-UHFFFAOYSA-N
XLogP0.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Hydroxymethyl)tetrahydro-2H-thiopyran
CID 20143654
(3S,5R)-thiane-3,4,5-triol
CID 22806412
4-(2-Fluoroethyl)thian-3-ol
CID 115012988
Thiane-3,4,5-triol
CID 22755843
CID 59303688
CID 59303688
Thiane-2,3-diol
CID 67269138
4-(Hydroxymethyl)thiane-2,3-diol
CID 68764056
2-(Tetrahydro-2H-thiopyran-4-yl)ethan-1-ol
CID 73012817
1-(Thian-4-yl)ethanol
CID 82594585
4-(Hydroxymethyl)thian-4-ol
CID 84222092
Thiane-3,4-diol
CID 84762403
1-(1,3-Dithian-5-yl)propane-1,2,3-triol
CID 87303178

Frequently Asked Questions

What is the IUPAC name of 1-(thian-4-yl)ethane-1,2-diol?
The IUPAC name of 1-(thian-4-yl)ethane-1,2-diol (CID 117238988) is 1-(thian-4-yl)ethane-1,2-diol.
What is the SMILES notation for 1-(thian-4-yl)ethane-1,2-diol?
The canonical SMILES for 1-(thian-4-yl)ethane-1,2-diol is OCC(O)C1CCSCC1.
What is the InChIKey of 1-(thian-4-yl)ethane-1,2-diol?
The InChIKey is QIJUHPCRTSJAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c8-5-7(9)6-1-3-10-4-2-6/h6-9H,1-5H2.
What are the key properties of 1-(thian-4-yl)ethane-1,2-diol?
1-(thian-4-yl)ethane-1,2-diol has a molecular weight of 162.25 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-4-yl)ethane-1,2-diol is sourced from PubChem (CID 117238988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).