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

C11H20O2S2 — CID 91710631

IUPACmethyl (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentanoate
SMILESCOC(=O)C[C@H](C)[C@H](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/t8-,9-/m0/s1
InChIKeyTUZLMTSDMSLXME-IUCAKERBSA-N
MW248.41 g/mol
LogP3.02
Rot. Bonds4

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

methyl (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentanoate (PubChem CID 91710631) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is methyl (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentanoate
PubChem CID91710631
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Namemethyl (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentanoate
SMILESCOC(=O)C[C@H](C)[C@H](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/t8-,9-/m0/s1
InChIKeyTUZLMTSDMSLXME-IUCAKERBSA-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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Related Compounds

Methyl 3-(2-methyl-1,3-dithian-2-yl)propanoate
CID 85745665
Methyl 2-fluoro-2-(thian-4-yl)acetate
CID 105446133
Methyl 2-(3-fluorothian-4-yl)acetate
CID 105530150
methyl 2-[(3S,4S)-3-fluorothian-4-yl]acetate
CID 105531211
methyl 2-[(3S,4R)-3-fluorothian-4-yl]acetate
CID 105531440
Ethyl 2-butan-2-yl-1,3-dithiane-2-carboxylate
CID 303713
CID 577128
CID 577128
2-Methylpropyl 4-(1,3-dithian-2-yl)butanoate
CID 11065259
methyl (3R)-thiane-3-carboxylate
CID 10374715
Ethyl 2-(thian-4-yl)acetate
CID 11148165
Methyl 4-methylthiane-3-carboxylate
CID 20673463
Ethyl 2-(2-propan-2-yl-1,3-dithian-2-yl)acetate
CID 53737161

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentanoate?
The IUPAC name of methyl (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentanoate (CID 91710631) is methyl (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentanoate.
What is the SMILES notation for methyl (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentanoate?
The canonical SMILES for methyl (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentanoate is COC(=O)C[C@H](C)[C@H](C)C1SCCCS1.
What is the InChIKey of methyl (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentanoate?
The InChIKey is TUZLMTSDMSLXME-IUCAKERBSA-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/t8-,9-/m0/s1.
What are the key properties of methyl (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentanoate?
methyl (3S,4S)-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 (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentanoate is sourced from PubChem (CID 91710631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).