1,3-dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate

C11H18O4S2 — CID 130337783

IUPAC1,3-dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate
SMILESCC1COC(C(=O)OC2SCCS2)C(C)C1O
InChIInChI=1S/C11H18O4S2/c1-6-5-14-9(7(2)8(6)12)10(13)15-11-16-3-4-17-11/h6-9,11-12H,3-5H2,1-2H3
InChIKeyFVAHPGUSUFGHCC-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.33
Rot. Bonds2

About 1,3-dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate

1,3-dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate (PubChem CID 130337783) has the molecular formula C11H18O4S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1,3-dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Name1,3-dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate
PubChem CID130337783
Molecular FormulaC11H18O4S2
Molecular Weight278.40 g/mol
Exact Mass278.06
IUPAC Name1,3-dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate
SMILESCC1COC(C(=O)OC2SCCS2)C(C)C1O
InChIInChI=1S/C11H18O4S2/c1-6-5-14-9(7(2)8(6)12)10(13)15-11-16-3-4-17-11/h6-9,11-12H,3-5H2,1-2H3
InChIKeyFVAHPGUSUFGHCC-UHFFFAOYSA-N
XLogP1.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 118888782
Methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 118888801
2-(1,3-Dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid
CID 130337784
methyl (2S,3R,4S,5S,6R)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 130359489
methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 130360574
methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate
CID 158230260
(3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one
CID 11254043
methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 158230261

Frequently Asked Questions

What is the IUPAC name of 1,3-dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The IUPAC name of 1,3-dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate (CID 130337783) is 1,3-dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for 1,3-dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The canonical SMILES for 1,3-dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate is CC1COC(C(=O)OC2SCCS2)C(C)C1O.
What is the InChIKey of 1,3-dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The InChIKey is FVAHPGUSUFGHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S2/c1-6-5-14-9(7(2)8(6)12)10(13)15-11-16-3-4-17-11/h6-9,11-12H,3-5H2,1-2H3.
What are the key properties of 1,3-dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate?
1,3-dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate has a molecular weight of 278.40 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 130337783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).