5-(1,3-dithian-2-yl)pentyl benzoate

C16H22O2S2 — CID 122401545

IUPAC5-(1,3-dithian-2-yl)pentyl benzoate
SMILESO=C(OCCCCCC1SCCCS1)c1ccccc1
InChIInChI=1S/C16H22O2S2/c17-16(14-8-3-1-4-9-14)18-11-6-2-5-10-15-19-12-7-13-20-15/h1,3-4,8-9,15H,2,5-7,10-13H2
InChIKeyNTPDCRLQUZXUKP-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.60
Rot. Bonds7

About 5-(1,3-dithian-2-yl)pentyl benzoate

5-(1,3-dithian-2-yl)pentyl benzoate (PubChem CID 122401545) has the molecular formula C16H22O2S2 and a molecular weight of 310.48 g/mol. Its IUPAC name is 5-(1,3-dithian-2-yl)pentyl benzoate.

Molecular Properties

Compound Name5-(1,3-dithian-2-yl)pentyl benzoate
PubChem CID122401545
Molecular FormulaC16H22O2S2
Molecular Weight310.48 g/mol
Exact Mass310.11
IUPAC Name5-(1,3-dithian-2-yl)pentyl benzoate
SMILESO=C(OCCCCCC1SCCCS1)c1ccccc1
InChIInChI=1S/C16H22O2S2/c17-16(14-8-3-1-4-9-14)18-11-6-2-5-10-15-19-12-7-13-20-15/h1,3-4,8-9,15H,2,5-7,10-13H2
InChIKeyNTPDCRLQUZXUKP-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.60
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

5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
hexyl benzoate
CID 23235
12-chlorododecyl benzoate
CID 89400525
7-(3-octyloxiran-2-yl)heptyl benzoate
CID 101321651
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
potassium;hexadecyl benzoate;hydride
CID 174392583
5-oxopentyl benzoate
CID 569875
methanol;pentyl benzoate
CID 175222419
5-cyanopentyl benzoate
CID 118627179

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dithian-2-yl)pentyl benzoate?
The IUPAC name of 5-(1,3-dithian-2-yl)pentyl benzoate (CID 122401545) is 5-(1,3-dithian-2-yl)pentyl benzoate.
What is the SMILES notation for 5-(1,3-dithian-2-yl)pentyl benzoate?
The canonical SMILES for 5-(1,3-dithian-2-yl)pentyl benzoate is O=C(OCCCCCC1SCCCS1)c1ccccc1.
What is the InChIKey of 5-(1,3-dithian-2-yl)pentyl benzoate?
The InChIKey is NTPDCRLQUZXUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S2/c17-16(14-8-3-1-4-9-14)18-11-6-2-5-10-15-19-12-7-13-20-15/h1,3-4,8-9,15H,2,5-7,10-13H2.
What are the key properties of 5-(1,3-dithian-2-yl)pentyl benzoate?
5-(1,3-dithian-2-yl)pentyl benzoate has a molecular weight of 310.48 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dithian-2-yl)pentyl benzoate is sourced from PubChem (CID 122401545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).