D-allose-propane 1,3-diyl dithioacetal

Name: D-allose-propane 1,3-diyl dithioacetal — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₉H₁₈O₅S₂ — CID 6572336

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(1R,2R,3R,4R)-1-(1,3-dithian-2-yl)pentane-1,2,3,4,5-pentol

SMILESOC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C1SCCCS1

InChIInChI=1S/C9H18O5S2/c10-4-5(11)6(12)7(13)8(14)9-15-2-1-3-16-9/h5-14H,1-4H2/t5-,6-,7-,8-/m1/s1

InChIKeyJDZPNIUYDWENDQ-WCTZXXKLSA-N

MW270.37 g/mol

LogP-1.38

Rot. Bonds5

About D-allose-propane 1,3-diyl dithioacetal

D-allose-propane 1,3-diyl dithioacetal (PubChem CID 6572336) has the molecular formula C₉H₁₈O₅S₂ and a molecular weight of 270.37 g/mol. Its IUPAC name is (1R,2R,3R,4R)-1-(1,3-dithian-2-yl)pentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name	D-allose-propane 1,3-diyl dithioacetal
PubChem CID	6572336
Molecular Formula	C₉H₁₈O₅S₂
Molecular Weight	270.37 g/mol
Exact Mass	270.06
IUPAC Name	(1R,2R,3R,4R)-1-(1,3-dithian-2-yl)pentane-1,2,3,4,5-pentol
SMILES	OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C1SCCCS1
InChI	InChI=1S/C9H18O5S2/c10-4-5(11)6(12)7(13)8(14)9-15-2-1-3-16-9/h5-14H,1-4H2/t5-,6-,7-,8-/m1/s1
InChIKey	JDZPNIUYDWENDQ-WCTZXXKLSA-N
XLogP	-1.38
TPSA	101.15 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	16
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.37
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of D-allose-propane 1,3-diyl dithioacetal?

The IUPAC name of D-allose-propane 1,3-diyl dithioacetal (CID 6572336) is (1R,2R,3R,4R)-1-(1,3-dithian-2-yl)pentane-1,2,3,4,5-pentol.

What is the SMILES notation for D-allose-propane 1,3-diyl dithioacetal?

The canonical SMILES for D-allose-propane 1,3-diyl dithioacetal is OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C1SCCCS1.

What is the InChIKey of D-allose-propane 1,3-diyl dithioacetal?

The InChIKey is JDZPNIUYDWENDQ-WCTZXXKLSA-N. The full InChI is InChI=1S/C9H18O5S2/c10-4-5(11)6(12)7(13)8(14)9-15-2-1-3-16-9/h5-14H,1-4H2/t5-,6-,7-,8-/m1/s1.

What are the key properties of D-allose-propane 1,3-diyl dithioacetal?

D-allose-propane 1,3-diyl dithioacetal has a molecular weight of 270.37 g/mol, XLogP of -1.38, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for D-allose-propane 1,3-diyl dithioacetal is sourced from PubChem (CID 6572336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 6572336 — identifiers, structure, computed properties (public domain)

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