1-[5-(1,2,3-trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol

C10H20O6S2 — CID 87303605

IUPAC1-[5-(1,2,3-trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol
SMILESOCC(O)C(O)C1(C(O)C(O)CO)CSCSC1
InChIInChI=1S/C10H20O6S2/c11-1-6(13)8(15)10(3-17-5-18-4-10)9(16)7(14)2-12/h6-9,11-16H,1-5H2
InChIKeyKUZPAINGWRZTNV-UHFFFAOYSA-N
MW300.40 g/mol
LogP-2.16
Rot. Bonds6

About 1-[5-(1,2,3-trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol

1-[5-(1,2,3-trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol (PubChem CID 87303605) has the molecular formula C10H20O6S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-[5-(1,2,3-trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol.

Molecular Properties

Compound Name1-[5-(1,2,3-trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol
PubChem CID87303605
Molecular FormulaC10H20O6S2
Molecular Weight300.40 g/mol
Exact Mass300.07
IUPAC Name1-[5-(1,2,3-trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol
SMILESOCC(O)C(O)C1(C(O)C(O)CO)CSCSC1
InChIInChI=1S/C10H20O6S2/c11-1-6(13)8(15)10(3-17-5-18-4-10)9(16)7(14)2-12/h6-9,11-16H,1-5H2
InChIKeyKUZPAINGWRZTNV-UHFFFAOYSA-N
XLogP-2.16
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.40
LogP ≤ 5-2.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,2,3-trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol?
The IUPAC name of 1-[5-(1,2,3-trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol (CID 87303605) is 1-[5-(1,2,3-trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol.
What is the SMILES notation for 1-[5-(1,2,3-trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol?
The canonical SMILES for 1-[5-(1,2,3-trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol is OCC(O)C(O)C1(C(O)C(O)CO)CSCSC1.
What is the InChIKey of 1-[5-(1,2,3-trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol?
The InChIKey is KUZPAINGWRZTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O6S2/c11-1-6(13)8(15)10(3-17-5-18-4-10)9(16)7(14)2-12/h6-9,11-16H,1-5H2.
What are the key properties of 1-[5-(1,2,3-trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol?
1-[5-(1,2,3-trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol has a molecular weight of 300.40 g/mol, XLogP of -2.16, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,2,3-trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol is sourced from PubChem (CID 87303605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).