butyl 4-(1,3-dithian-2-yl)pentanoate

C13H24O2S2 — CID 101486580

IUPACbutyl 4-(1,3-dithian-2-yl)pentanoate
SMILESCCCCOC(=O)CCC(C)C1SCCCS1
InChIInChI=1S/C13H24O2S2/c1-3-4-8-15-12(14)7-6-11(2)13-16-9-5-10-17-13/h11,13H,3-10H2,1-2H3
InChIKeyADXRWGRKRTZKHH-UHFFFAOYSA-N
MW276.47 g/mol
LogP3.94
Rot. Bonds7

About butyl 4-(1,3-dithian-2-yl)pentanoate

butyl 4-(1,3-dithian-2-yl)pentanoate (PubChem CID 101486580) has the molecular formula C13H24O2S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is butyl 4-(1,3-dithian-2-yl)pentanoate.

Molecular Properties

Compound Namebutyl 4-(1,3-dithian-2-yl)pentanoate
PubChem CID101486580
Molecular FormulaC13H24O2S2
Molecular Weight276.47 g/mol
Exact Mass276.12
IUPAC Namebutyl 4-(1,3-dithian-2-yl)pentanoate
SMILESCCCCOC(=O)CCC(C)C1SCCCS1
InChIInChI=1S/C13H24O2S2/c1-3-4-8-15-12(14)7-6-11(2)13-16-9-5-10-17-13/h11,13H,3-10H2,1-2H3
InChIKeyADXRWGRKRTZKHH-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.94
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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Related Compounds

butyl 1,3-dithiane-2-carboxylate
CID 88883458
nonyl 4-methyldodecanoate
CID 135391572
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
butyl 3-(2-methylaziridin-1-yl)propanoate
CID 59135534
butyl 4-cyclopentylbutanoate
CID 175866077
pentyl 4-methyl-7-oxooctanoate
CID 59877771
1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate
CID 91702667
butyl 15-methylhexadecanoate
CID 91692813
butyl 10-methylundecanoate
CID 123469590
5-butoxy-2-hydroxy-5-oxopentanoic acid
CID 174935037
dibutyl 2-propylpentanedioate
CID 175323703
dioctyl 4-methylicosanedioate
CID 87117346

Frequently Asked Questions

What is the IUPAC name of butyl 4-(1,3-dithian-2-yl)pentanoate?
The IUPAC name of butyl 4-(1,3-dithian-2-yl)pentanoate (CID 101486580) is butyl 4-(1,3-dithian-2-yl)pentanoate.
What is the SMILES notation for butyl 4-(1,3-dithian-2-yl)pentanoate?
The canonical SMILES for butyl 4-(1,3-dithian-2-yl)pentanoate is CCCCOC(=O)CCC(C)C1SCCCS1.
What is the InChIKey of butyl 4-(1,3-dithian-2-yl)pentanoate?
The InChIKey is ADXRWGRKRTZKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S2/c1-3-4-8-15-12(14)7-6-11(2)13-16-9-5-10-17-13/h11,13H,3-10H2,1-2H3.
What are the key properties of butyl 4-(1,3-dithian-2-yl)pentanoate?
butyl 4-(1,3-dithian-2-yl)pentanoate has a molecular weight of 276.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(1,3-dithian-2-yl)pentanoate is sourced from PubChem (CID 101486580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).