methyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate

C12H22O2S2 — CID 15727569

IUPACmethyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate
SMILESCCCCCC1(CCC(=O)OC)SCCS1
InChIInChI=1S/C12H22O2S2/c1-3-4-5-7-12(15-9-10-16-12)8-6-11(13)14-2/h3-10H2,1-2H3
InChIKeyHHLLZAHSXSHCKP-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.70
Rot. Bonds7

About methyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate

methyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate (PubChem CID 15727569) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is methyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate
PubChem CID15727569
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Namemethyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate
SMILESCCCCCC1(CCC(=O)OC)SCCS1
InChIInChI=1S/C12H22O2S2/c1-3-4-5-7-12(15-9-10-16-12)8-6-11(13)14-2/h3-10H2,1-2H3
InChIKeyHHLLZAHSXSHCKP-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate?
The IUPAC name of methyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate (CID 15727569) is methyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate?
The canonical SMILES for methyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate is CCCCCC1(CCC(=O)OC)SCCS1.
What is the InChIKey of methyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate?
The InChIKey is HHLLZAHSXSHCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c1-3-4-5-7-12(15-9-10-16-12)8-6-11(13)14-2/h3-10H2,1-2H3.
What are the key properties of methyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate?
methyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate has a molecular weight of 262.44 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate is sourced from PubChem (CID 15727569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).