(1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol

C10H20O3S2 — CID 14891736

IUPAC(1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol
SMILESCC(C)(CO)[C@@H](O)[C@H](O)C1SCCCS1
InChIInChI=1S/C10H20O3S2/c1-10(2,6-11)8(13)7(12)9-14-4-3-5-15-9/h7-9,11-13H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeySBBRVLWOCYMKOI-YUMQZZPRSA-N
MW252.40 g/mol
LogP0.92
Rot. Bonds4

About (1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol

(1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol (PubChem CID 14891736) has the molecular formula C10H20O3S2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol.

Molecular Properties

Compound Name(1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol
PubChem CID14891736
Molecular FormulaC10H20O3S2
Molecular Weight252.40 g/mol
Exact Mass252.09
IUPAC Name(1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol
SMILESCC(C)(CO)[C@@H](O)[C@H](O)C1SCCCS1
InChIInChI=1S/C10H20O3S2/c1-10(2,6-11)8(13)7(12)9-14-4-3-5-15-9/h7-9,11-13H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeySBBRVLWOCYMKOI-YUMQZZPRSA-N
XLogP0.92
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

L-Mannose, 6-deoxy-, cyclic 1,3-propanediyl dithioacetal
CID 54766604
(1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol
CID 24850744
(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol
CID 14891734
(1R,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol
CID 14891737
3,5-Bis(hydroxymethyl)-3,5-dimethyltetrahydro-2 h-thiopyran-4-ol
CID 129874089
(2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol
CID 134895183
(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol
CID 134938233
1-[5-(1,2-Dihydroxyethyl)-1,3-dithian-5-yl]ethane-1,2-diol
CID 87303314
(3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol
CID 10730358
(2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol
CID 10911610
1-(1,3-Dithian-2-yl)-3,3-dimethylbutan-2-ol
CID 10932997
(2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol
CID 11736515

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol?
The IUPAC name of (1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol (CID 14891736) is (1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol.
What is the SMILES notation for (1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol?
The canonical SMILES for (1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol is CC(C)(CO)[C@@H](O)[C@H](O)C1SCCCS1.
What is the InChIKey of (1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol?
The InChIKey is SBBRVLWOCYMKOI-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20O3S2/c1-10(2,6-11)8(13)7(12)9-14-4-3-5-15-9/h7-9,11-13H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol?
(1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol has a molecular weight of 252.40 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol is sourced from PubChem (CID 14891736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).