methyl 4-(1,3-dithian-2-yl)-3-methylpentanoate

C11H20O2S2 — CID 577128

IUPACmethyl 4-(1,3-dithian-2-yl)-3-methylpentanoate
SMILESCOC(=O)CC(C)C(C)C1SCCCS1
InChIInChI=1S/C11H20O2S2/c1-8(7-10(12)13-3)9(2)11-14-5-4-6-15-11/h8-9,11H,4-7H2,1-3H3
InChIKeyTUZLMTSDMSLXME-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.02
Rot. Bonds4

About methyl 4-(1,3-dithian-2-yl)-3-methylpentanoate

methyl 4-(1,3-dithian-2-yl)-3-methylpentanoate (PubChem CID 577128) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is methyl 4-(1,3-dithian-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dithian-2-yl)-3-methylpentanoate
PubChem CID577128
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Namemethyl 4-(1,3-dithian-2-yl)-3-methylpentanoate
SMILESCOC(=O)CC(C)C(C)C1SCCCS1
InChIInChI=1S/C11H20O2S2/c1-8(7-10(12)13-3)9(2)11-14-5-4-6-15-11/h8-9,11H,4-7H2,1-3H3
InChIKeyTUZLMTSDMSLXME-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dithian-2-yl)-3-methylpentanoate?
The IUPAC name of methyl 4-(1,3-dithian-2-yl)-3-methylpentanoate (CID 577128) is methyl 4-(1,3-dithian-2-yl)-3-methylpentanoate.
What is the SMILES notation for methyl 4-(1,3-dithian-2-yl)-3-methylpentanoate?
The canonical SMILES for methyl 4-(1,3-dithian-2-yl)-3-methylpentanoate is COC(=O)CC(C)C(C)C1SCCCS1.
What is the InChIKey of methyl 4-(1,3-dithian-2-yl)-3-methylpentanoate?
The InChIKey is TUZLMTSDMSLXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-8(7-10(12)13-3)9(2)11-14-5-4-6-15-11/h8-9,11H,4-7H2,1-3H3.
What are the key properties of methyl 4-(1,3-dithian-2-yl)-3-methylpentanoate?
methyl 4-(1,3-dithian-2-yl)-3-methylpentanoate has a molecular weight of 248.41 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dithian-2-yl)-3-methylpentanoate is sourced from PubChem (CID 577128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).