(2S)-3-(1,3-dithian-2-yl)-3-methylbutane-1,2-diol

C9H18O2S2 — CID 15663724

IUPAC(2S)-3-(1,3-dithian-2-yl)-3-methylbutane-1,2-diol
SMILESCC(C)(C1SCCCS1)[C@H](O)CO
InChIInChI=1S/C9H18O2S2/c1-9(2,7(11)6-10)8-12-4-3-5-13-8/h7-8,10-11H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyREEWVJTUZNJAQE-SSDOTTSWSA-N
MW222.37 g/mol
LogP1.56
Rot. Bonds3

About (2S)-3-(1,3-dithian-2-yl)-3-methylbutane-1,2-diol

(2S)-3-(1,3-dithian-2-yl)-3-methylbutane-1,2-diol (PubChem CID 15663724) has the molecular formula C9H18O2S2 and a molecular weight of 222.37 g/mol. Its IUPAC name is (2S)-3-(1,3-dithian-2-yl)-3-methylbutane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(1,3-dithian-2-yl)-3-methylbutane-1,2-diol
PubChem CID15663724
Molecular FormulaC9H18O2S2
Molecular Weight222.37 g/mol
Exact Mass222.07
IUPAC Name(2S)-3-(1,3-dithian-2-yl)-3-methylbutane-1,2-diol
SMILESCC(C)(C1SCCCS1)[C@H](O)CO
InChIInChI=1S/C9H18O2S2/c1-9(2,7(11)6-10)8-12-4-3-5-13-8/h7-8,10-11H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyREEWVJTUZNJAQE-SSDOTTSWSA-N
XLogP1.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-dithian-2-yl)-3-methylbutane-1,2-diol?
The IUPAC name of (2S)-3-(1,3-dithian-2-yl)-3-methylbutane-1,2-diol (CID 15663724) is (2S)-3-(1,3-dithian-2-yl)-3-methylbutane-1,2-diol.
What is the SMILES notation for (2S)-3-(1,3-dithian-2-yl)-3-methylbutane-1,2-diol?
The canonical SMILES for (2S)-3-(1,3-dithian-2-yl)-3-methylbutane-1,2-diol is CC(C)(C1SCCCS1)[C@H](O)CO.
What is the InChIKey of (2S)-3-(1,3-dithian-2-yl)-3-methylbutane-1,2-diol?
The InChIKey is REEWVJTUZNJAQE-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H18O2S2/c1-9(2,7(11)6-10)8-12-4-3-5-13-8/h7-8,10-11H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of (2S)-3-(1,3-dithian-2-yl)-3-methylbutane-1,2-diol?
(2S)-3-(1,3-dithian-2-yl)-3-methylbutane-1,2-diol has a molecular weight of 222.37 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-dithian-2-yl)-3-methylbutane-1,2-diol is sourced from PubChem (CID 15663724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).