(2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol

C13H24O2S2 — CID 10850100

IUPAC(2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol
SMILESCC[C@@H](CO)[C@H](O)CCC(C)=C1SCCCS1
InChIInChI=1S/C13H24O2S2/c1-3-11(9-14)12(15)6-5-10(2)13-16-7-4-8-17-13/h11-12,14-15H,3-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyJXGIVWOYEXJGNH-NWDGAFQWSA-N
MW276.47 g/mol
LogP3.25
Rot. Bonds6

About (2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol

(2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol (PubChem CID 10850100) has the molecular formula C13H24O2S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol
PubChem CID10850100
Molecular FormulaC13H24O2S2
Molecular Weight276.47 g/mol
Exact Mass276.12
IUPAC Name(2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol
SMILESCC[C@@H](CO)[C@H](O)CCC(C)=C1SCCCS1
InChIInChI=1S/C13H24O2S2/c1-3-11(9-14)12(15)6-5-10(2)13-16-7-4-8-17-13/h11-12,14-15H,3-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyJXGIVWOYEXJGNH-NWDGAFQWSA-N
XLogP3.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol?
The IUPAC name of (2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol (CID 10850100) is (2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol.
What is the SMILES notation for (2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol?
The canonical SMILES for (2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol is CC[C@@H](CO)[C@H](O)CCC(C)=C1SCCCS1.
What is the InChIKey of (2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol?
The InChIKey is JXGIVWOYEXJGNH-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H24O2S2/c1-3-11(9-14)12(15)6-5-10(2)13-16-7-4-8-17-13/h11-12,14-15H,3-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol?
(2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol has a molecular weight of 276.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-(1,3-dithian-2-ylidene)-2-ethylheptane-1,3-diol is sourced from PubChem (CID 10850100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).