methyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate

C13H22O2S2 — CID 148788688

IUPACmethyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate
SMILESC=C(C)CC1(C[C@H](C)C(=O)OC)SCCCS1
InChIInChI=1S/C13H22O2S2/c1-10(2)8-13(16-6-5-7-17-13)9-11(3)12(14)15-4/h11H,1,5-9H2,2-4H3/t11-/m0/s1
InChIKeyOLSNJRMPNICPBU-NSHDSACASA-N
MW274.45 g/mol
LogP3.72
Rot. Bonds5

About methyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate

methyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate (PubChem CID 148788688) has the molecular formula C13H22O2S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate
PubChem CID148788688
Molecular FormulaC13H22O2S2
Molecular Weight274.45 g/mol
Exact Mass274.11
IUPAC Namemethyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate
SMILESC=C(C)CC1(C[C@H](C)C(=O)OC)SCCCS1
InChIInChI=1S/C13H22O2S2/c1-10(2)8-13(16-6-5-7-17-13)9-11(3)12(14)15-4/h11H,1,5-9H2,2-4H3/t11-/m0/s1
InChIKeyOLSNJRMPNICPBU-NSHDSACASA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate (CID 148788688) is methyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate is C=C(C)CC1(C[C@H](C)C(=O)OC)SCCCS1.
What is the InChIKey of methyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate?
The InChIKey is OLSNJRMPNICPBU-NSHDSACASA-N. The full InChI is InChI=1S/C13H22O2S2/c1-10(2)8-13(16-6-5-7-17-13)9-11(3)12(14)15-4/h11H,1,5-9H2,2-4H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate?
methyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate has a molecular weight of 274.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate is sourced from PubChem (CID 148788688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).