(3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol

C10H20O3S2 — CID 11402524

IUPAC(3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol
SMILESOCC[C@H](O)C[C@@H](O)CC1SCCCS1
InChIInChI=1S/C10H20O3S2/c11-3-2-8(12)6-9(13)7-10-14-4-1-5-15-10/h8-13H,1-7H2/t8-,9+/m0/s1
InChIKeyNYAAKHZINSYUQB-DTWKUNHWSA-N
MW252.40 g/mol
LogP1.07
Rot. Bonds6

About (3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol

(3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol (PubChem CID 11402524) has the molecular formula C10H20O3S2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol.

Molecular Properties

Compound Name(3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol
PubChem CID11402524
Molecular FormulaC10H20O3S2
Molecular Weight252.40 g/mol
Exact Mass252.09
IUPAC Name(3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol
SMILESOCC[C@H](O)C[C@@H](O)CC1SCCCS1
InChIInChI=1S/C10H20O3S2/c11-3-2-8(12)6-9(13)7-10-14-4-1-5-15-10/h8-13H,1-7H2/t8-,9+/m0/s1
InChIKeyNYAAKHZINSYUQB-DTWKUNHWSA-N
XLogP1.07
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-Dithian-2-yl)pentane-1,2,3,4,5-pentol
CID 496775
(3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol
CID 11974077
(1R,2S,3S,4R)-1-(1,3-dithian-2-yl)pentane-1,2,3,4,5-pentol
CID 394924
1,5-Dithiaspiro[5.7]tridecan-7-ol
CID 589360
1,5-Dithiaspiro[5.6]dodecan-7-ol
CID 589503
d-Allose-propane 1,3-diyl dithioacetal
CID 6572336
1-(2-Hexyl-1,3-dithian-2-yl)propan-2-ol
CID 134985833
(2R)-1-[2-[(2R)-2-hydroxypropyl]-1,3-dithian-2-yl]propan-2-ol
CID 135069547
d-Gluco-d-gulo-heptose, diethyl mercaptal
CID 314399
1,5-Dithia-spiro[5.9]pentadecan-7-ol
CID 577327
1-(1,3-Dithian-2-yl)octan-3-ol
CID 583410
1,3-Dithiane, 2-(3-hydroxypentyl)-2-(3-hydroxypropyl)-
CID 593763

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol?
The IUPAC name of (3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol (CID 11402524) is (3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol.
What is the SMILES notation for (3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol?
The canonical SMILES for (3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol is OCC[C@H](O)C[C@@H](O)CC1SCCCS1.
What is the InChIKey of (3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol?
The InChIKey is NYAAKHZINSYUQB-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H20O3S2/c11-3-2-8(12)6-9(13)7-10-14-4-1-5-15-10/h8-13H,1-7H2/t8-,9+/m0/s1.
What are the key properties of (3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol?
(3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol has a molecular weight of 252.40 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol is sourced from PubChem (CID 11402524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).