[(2R)-1-(1,3-dithian-2-yl)propan-2-yl] propanoate

C10H18O2S2 — CID 11969941

IUPAC[(2R)-1-(1,3-dithian-2-yl)propan-2-yl] propanoate
SMILESCCC(=O)O[C@H](C)CC1SCCCS1
InChIInChI=1S/C10H18O2S2/c1-3-9(11)12-8(2)7-10-13-5-4-6-14-10/h8,10H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyNSALXYFFKYOGBT-MRVPVSSYSA-N
MW234.39 g/mol
LogP2.91
Rot. Bonds4

About [(2R)-1-(1,3-dithian-2-yl)propan-2-yl] propanoate

[(2R)-1-(1,3-dithian-2-yl)propan-2-yl] propanoate (PubChem CID 11969941) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is [(2R)-1-(1,3-dithian-2-yl)propan-2-yl] propanoate.

Molecular Properties

Compound Name[(2R)-1-(1,3-dithian-2-yl)propan-2-yl] propanoate
PubChem CID11969941
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Name[(2R)-1-(1,3-dithian-2-yl)propan-2-yl] propanoate
SMILESCCC(=O)O[C@H](C)CC1SCCCS1
InChIInChI=1S/C10H18O2S2/c1-3-9(11)12-8(2)7-10-13-5-4-6-14-10/h8,10H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyNSALXYFFKYOGBT-MRVPVSSYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-dithian-2-yl)propan-2-yl] propanoate?
The IUPAC name of [(2R)-1-(1,3-dithian-2-yl)propan-2-yl] propanoate (CID 11969941) is [(2R)-1-(1,3-dithian-2-yl)propan-2-yl] propanoate.
What is the SMILES notation for [(2R)-1-(1,3-dithian-2-yl)propan-2-yl] propanoate?
The canonical SMILES for [(2R)-1-(1,3-dithian-2-yl)propan-2-yl] propanoate is CCC(=O)O[C@H](C)CC1SCCCS1.
What is the InChIKey of [(2R)-1-(1,3-dithian-2-yl)propan-2-yl] propanoate?
The InChIKey is NSALXYFFKYOGBT-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-3-9(11)12-8(2)7-10-13-5-4-6-14-10/h8,10H,3-7H2,1-2H3/t8-/m1/s1.
What are the key properties of [(2R)-1-(1,3-dithian-2-yl)propan-2-yl] propanoate?
[(2R)-1-(1,3-dithian-2-yl)propan-2-yl] propanoate has a molecular weight of 234.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-dithian-2-yl)propan-2-yl] propanoate is sourced from PubChem (CID 11969941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).