ethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate

C11H20O2S2 — CID 10705773

IUPACethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(C[C@H](C)[13CH3])SCCCS1
InChIInChI=1S/C11H20O2S2/c1-4-13-10(12)11(8-9(2)3)14-6-5-7-15-11/h9H,4-8H2,1-3H3/i2+1/t9-/m0/s1
InChIKeyPKRVQAJHLUBYIX-FUDHGKMYSA-N
MW249.41 g/mol
LogP3.16
Rot. Bonds4

About ethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate

ethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate (PubChem CID 10705773) has the molecular formula C11H20O2S2 and a molecular weight of 249.41 g/mol. Its IUPAC name is ethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate
PubChem CID10705773
Molecular FormulaC11H20O2S2
Molecular Weight249.41 g/mol
Exact Mass249.09
IUPAC Nameethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(C[C@H](C)[13CH3])SCCCS1
InChIInChI=1S/C11H20O2S2/c1-4-13-10(12)11(8-9(2)3)14-6-5-7-15-11/h9H,4-8H2,1-3H3/i2+1/t9-/m0/s1
InChIKeyPKRVQAJHLUBYIX-FUDHGKMYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate
CID 6917456
Ethyl 2-butyl-1,3-dithiane-2-carboxylate
CID 303708
4-(2-Methyl-1,3-dithian-2-yl)dihydro-2(3H)-furanone
CID 372640
2-Methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339712
Butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87340007
Ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87340060
Propyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340281
Propyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340368
Ethyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340464
Propyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87340606
Propyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340781
Ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87340848

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate?
The IUPAC name of ethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate (CID 10705773) is ethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate.
What is the SMILES notation for ethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate?
The canonical SMILES for ethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate is CCOC(=O)C1(C[C@H](C)[13CH3])SCCCS1.
What is the InChIKey of ethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate?
The InChIKey is PKRVQAJHLUBYIX-FUDHGKMYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-4-13-10(12)11(8-9(2)3)14-6-5-7-15-11/h9H,4-8H2,1-3H3/i2+1/t9-/m0/s1.
What are the key properties of ethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate?
ethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate has a molecular weight of 249.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 10705773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).