(3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol

C12H24O2S2 — CID 10730358

IUPAC(3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol
SMILESC[C@H](C[C@@H](O)C(C)(C)CO)C1SCCCS1
InChIInChI=1S/C12H24O2S2/c1-9(11-15-5-4-6-16-11)7-10(14)12(2,3)8-13/h9-11,13-14H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyXONDKYXAEMQBJL-NXEZZACHSA-N
MW264.46 g/mol
LogP2.59
Rot. Bonds5

About (3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol

(3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol (PubChem CID 10730358) has the molecular formula C12H24O2S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is (3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol.

Molecular Properties

Compound Name(3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol
PubChem CID10730358
Molecular FormulaC12H24O2S2
Molecular Weight264.46 g/mol
Exact Mass264.12
IUPAC Name(3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol
SMILESC[C@H](C[C@@H](O)C(C)(C)CO)C1SCCCS1
InChIInChI=1S/C12H24O2S2/c1-9(11-15-5-4-6-16-11)7-10(14)12(2,3)8-13/h9-11,13-14H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyXONDKYXAEMQBJL-NXEZZACHSA-N
XLogP2.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol
CID 11974077
(1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol
CID 14891736
(1R,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol
CID 14891737
1,1'-[3-(Methylsulfanylmethyl)tetrahydro-2h-thiopyran-3,5-diyl]diethanol
CID 129750551
3,5-Bis(hydroxymethyl)-3,5-dimethyltetrahydro-2 h-thiopyran-4-ol
CID 129874089
3-Hydroxymethyl-3-methyl-5-(2-propyl)tetrahydro-4h-thiopyran-4-ol
CID 129874147
(2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol
CID 134895183
(2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol
CID 134985708
(3R,5R)-6-(1,3-dithian-2-yl)-4,4-dimethylhexane-1,3,5-triol
CID 10902016
(2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol
CID 121002882
1-[2-Hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol
CID 53636639
1-[3-Hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol
CID 87875026

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol?
The IUPAC name of (3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol (CID 10730358) is (3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol.
What is the SMILES notation for (3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol?
The canonical SMILES for (3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol is C[C@H](C[C@@H](O)C(C)(C)CO)C1SCCCS1.
What is the InChIKey of (3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol?
The InChIKey is XONDKYXAEMQBJL-NXEZZACHSA-N. The full InChI is InChI=1S/C12H24O2S2/c1-9(11-15-5-4-6-16-11)7-10(14)12(2,3)8-13/h9-11,13-14H,4-8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of (3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol?
(3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol has a molecular weight of 264.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol is sourced from PubChem (CID 10730358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).