(4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol

C13H26O3S2 — CID 11197176

IUPAC(4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol
SMILESC[C@H](CC1SCCCS1)C[C@H](O)C(O)C(C)(C)O
InChIInChI=1S/C13H26O3S2/c1-9(8-11-17-5-4-6-18-11)7-10(14)12(15)13(2,3)16/h9-12,14-16H,4-8H2,1-3H3/t9-,10-,12?/m0/s1
InChIKeyBHQRYGYZCURDIS-HVFQMFNGSA-N
MW294.48 g/mol
LogP2.09
Rot. Bonds6

About (4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol

(4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol (PubChem CID 11197176) has the molecular formula C13H26O3S2 and a molecular weight of 294.48 g/mol. Its IUPAC name is (4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol.

Molecular Properties

Compound Name(4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol
PubChem CID11197176
Molecular FormulaC13H26O3S2
Molecular Weight294.48 g/mol
Exact Mass294.13
IUPAC Name(4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol
SMILESC[C@H](CC1SCCCS1)C[C@H](O)C(O)C(C)(C)O
InChIInChI=1S/C13H26O3S2/c1-9(8-11-17-5-4-6-18-11)7-10(14)12(15)13(2,3)16/h9-12,14-16H,4-8H2,1-3H3/t9-,10-,12?/m0/s1
InChIKeyBHQRYGYZCURDIS-HVFQMFNGSA-N
XLogP2.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol
CID 14764451
(2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol
CID 56945475
(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
(2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol
CID 134990453
(3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol
CID 10934785
(2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol
CID 121002882
(2R,3R)-6-cyclohexyl-1-propan-2-ylsulfanylhexane-2,3-diol
CID 18642363
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol
CID 53839407
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol
CID 57323128
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol
CID 59651599
4-(Butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol
CID 123203403

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol?
The IUPAC name of (4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol (CID 11197176) is (4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol.
What is the SMILES notation for (4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol?
The canonical SMILES for (4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol is C[C@H](CC1SCCCS1)C[C@H](O)C(O)C(C)(C)O.
What is the InChIKey of (4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol?
The InChIKey is BHQRYGYZCURDIS-HVFQMFNGSA-N. The full InChI is InChI=1S/C13H26O3S2/c1-9(8-11-17-5-4-6-18-11)7-10(14)12(15)13(2,3)16/h9-12,14-16H,4-8H2,1-3H3/t9-,10-,12?/m0/s1.
What are the key properties of (4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol?
(4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol has a molecular weight of 294.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol is sourced from PubChem (CID 11197176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).