methyl 2-(dithiolan-3-yl)pentanoate

C9H16O2S2 — CID 162364620

IUPACmethyl 2-(dithiolan-3-yl)pentanoate
SMILESCCCC(C(=O)OC)C1CCSS1
InChIInChI=1S/C9H16O2S2/c1-3-4-7(9(10)11-2)8-5-6-12-13-8/h7-8H,3-6H2,1-2H3
InChIKeyOGZNFGAHAMJYIO-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.73
Rot. Bonds4

About methyl 2-(dithiolan-3-yl)pentanoate

methyl 2-(dithiolan-3-yl)pentanoate (PubChem CID 162364620) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is methyl 2-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(dithiolan-3-yl)pentanoate
PubChem CID162364620
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Namemethyl 2-(dithiolan-3-yl)pentanoate
SMILESCCCC(C(=O)OC)C1CCSS1
InChIInChI=1S/C9H16O2S2/c1-3-4-7(9(10)11-2)8-5-6-12-13-8/h7-8H,3-6H2,1-2H3
InChIKeyOGZNFGAHAMJYIO-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate
CID 54391374
methyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]butanoate
CID 10264496
(2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one
CID 162770929
methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate
CID 117239646
methyl 2-hydroxypentanoate
CID 543619
methyl 2-aminopentanoate
CID 533890
methyl 3-(methylamino)-2-(thian-4-yl)propanoate
CID 117239539
methyl 3-hydroxy-2-(thiolan-3-yl)propanoate
CID 117238513
methyl (2R)-2-methoxypentanoate
CID 30403288
2-(dithiolan-3-ylamino)hexanoic acid
CID 175582082
methyl 2-(thian-4-ylmethylamino)hexanoate
CID 103868467
methyl 2-cyclopropyl-3-(methylamino)propanoate
CID 117245476

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dithiolan-3-yl)pentanoate?
The IUPAC name of methyl 2-(dithiolan-3-yl)pentanoate (CID 162364620) is methyl 2-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for methyl 2-(dithiolan-3-yl)pentanoate?
The canonical SMILES for methyl 2-(dithiolan-3-yl)pentanoate is CCCC(C(=O)OC)C1CCSS1.
What is the InChIKey of methyl 2-(dithiolan-3-yl)pentanoate?
The InChIKey is OGZNFGAHAMJYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-3-4-7(9(10)11-2)8-5-6-12-13-8/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 2-(dithiolan-3-yl)pentanoate?
methyl 2-(dithiolan-3-yl)pentanoate has a molecular weight of 220.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 162364620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).