1,3-dithian-5-ylmethanediol

C5H10O2S2 — CID 87303557

IUPAC1,3-dithian-5-ylmethanediol
SMILESOC(O)C1CSCSC1
InChIInChI=1S/C5H10O2S2/c6-5(7)4-1-8-3-9-2-4/h4-7H,1-3H2
InChIKeyANQZBAHMSAZBFW-UHFFFAOYSA-N
MW166.27 g/mol
LogP0.35
Rot. Bonds1

About 1,3-dithian-5-ylmethanediol

1,3-dithian-5-ylmethanediol (PubChem CID 87303557) has the molecular formula C5H10O2S2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 1,3-dithian-5-ylmethanediol.

Molecular Properties

Compound Name1,3-dithian-5-ylmethanediol
PubChem CID87303557
Molecular FormulaC5H10O2S2
Molecular Weight166.27 g/mol
Exact Mass166.01
IUPAC Name1,3-dithian-5-ylmethanediol
SMILESOC(O)C1CSCSC1
InChIInChI=1S/C5H10O2S2/c6-5(7)4-1-8-3-9-2-4/h4-7H,1-3H2
InChIKeyANQZBAHMSAZBFW-UHFFFAOYSA-N
XLogP0.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[3-(dihydroxymethyl)-5-hydroxycyclohexyl]methanediol
CID 5255256
[(4S)-1,3-thiazolidin-4-yl]methanediol
CID 89302942
2-amino-2-(thietan-3-yl)ethanol
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1,4-oxathian-2-yl(oxolan-3-yl)methanol
CID 79963788
2-amino-2-methyl-1-(oxolan-3-yl)propan-1-ol
CID 66037864
3-amino-1-(thiolan-3-yl)propan-1-ol
CID 82652261
azetidin-3-yl(thian-3-yl)methanol
CID 130518351
1-(thian-3-yl)butan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 1,3-dithian-5-ylmethanediol?
The IUPAC name of 1,3-dithian-5-ylmethanediol (CID 87303557) is 1,3-dithian-5-ylmethanediol.
What is the SMILES notation for 1,3-dithian-5-ylmethanediol?
The canonical SMILES for 1,3-dithian-5-ylmethanediol is OC(O)C1CSCSC1.
What is the InChIKey of 1,3-dithian-5-ylmethanediol?
The InChIKey is ANQZBAHMSAZBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S2/c6-5(7)4-1-8-3-9-2-4/h4-7H,1-3H2.
What are the key properties of 1,3-dithian-5-ylmethanediol?
1,3-dithian-5-ylmethanediol has a molecular weight of 166.27 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithian-5-ylmethanediol is sourced from PubChem (CID 87303557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).