[5-(2-methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate

C12H20O3S3 — CID 15054691

IUPAC[5-(2-methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate
SMILESCSC1(C(=O)CCCCOC(C)=O)SCCCS1
InChIInChI=1S/C12H20O3S3/c1-10(13)15-7-4-3-6-11(14)12(16-2)17-8-5-9-18-12/h3-9H2,1-2H3
InChIKeyPYKBCMSUHHGZOF-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.18
Rot. Bonds7

About [5-(2-methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate

[5-(2-methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate (PubChem CID 15054691) has the molecular formula C12H20O3S3 and a molecular weight of 308.49 g/mol. Its IUPAC name is [5-(2-methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate.

Molecular Properties

Compound Name[5-(2-methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate
PubChem CID15054691
Molecular FormulaC12H20O3S3
Molecular Weight308.49 g/mol
Exact Mass308.06
IUPAC Name[5-(2-methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate
SMILESCSC1(C(=O)CCCCOC(C)=O)SCCCS1
InChIInChI=1S/C12H20O3S3/c1-10(13)15-7-4-3-6-11(14)12(16-2)17-8-5-9-18-12/h3-9H2,1-2H3
InChIKeyPYKBCMSUHHGZOF-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-butyl-1,3-dithiane-2-carboxylate
CID 303708
Ethyl 2-(3-fluoropropyl)-1,3-dithiane-2-carboxylate
CID 170720262
5-(1,3-Dithian-2-yl)pentyl acetate
CID 11345664
Ethyl 2,2-bis(ethylsulfanyl)pentanoate
CID 12454314
Methyl 3-(2-methyl-1,3-dithian-2-yl)propanoate
CID 85745665
[2,6-Bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate
CID 102080605
Ethyl 5-oxotetrahydro-2H-thiopyran-2-carboxylate
CID 119053675
(3-Ethylsulfanyl-4-oxohexyl) acetate
CID 134877654
Ethyl 3-(2-acetyl-1,3-dithian-2-yl)propanoate
CID 134877658
Ethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate
CID 10244467
2-Methylpropyl 4-(1,3-dithian-2-yl)butanoate
CID 11065259
Ethyl 2-(2-propyl-1,3-dithian-2-yl)acetate
CID 20313096

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate?
The IUPAC name of [5-(2-methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate (CID 15054691) is [5-(2-methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate.
What is the SMILES notation for [5-(2-methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate?
The canonical SMILES for [5-(2-methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate is CSC1(C(=O)CCCCOC(C)=O)SCCCS1.
What is the InChIKey of [5-(2-methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate?
The InChIKey is PYKBCMSUHHGZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S3/c1-10(13)15-7-4-3-6-11(14)12(16-2)17-8-5-9-18-12/h3-9H2,1-2H3.
What are the key properties of [5-(2-methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate?
[5-(2-methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate has a molecular weight of 308.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate is sourced from PubChem (CID 15054691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).