1,5-dithiocan-3-yl benzoate

C13H16O2S2 — CID 20737187

IUPAC1,5-dithiocan-3-yl benzoate
SMILESO=C(OC1CSCCCSC1)c1ccccc1
InChIInChI=1S/C13H16O2S2/c14-13(11-5-2-1-3-6-11)15-12-9-16-7-4-8-17-10-12/h1-3,5-6,12H,4,7-10H2
InChIKeyCSGQJBHWFMKTGK-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.08
Rot. Bonds2

About 1,5-dithiocan-3-yl benzoate

1,5-dithiocan-3-yl benzoate (PubChem CID 20737187) has the molecular formula C13H16O2S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1,5-dithiocan-3-yl benzoate.

Molecular Properties

Compound Name1,5-dithiocan-3-yl benzoate
PubChem CID20737187
Molecular FormulaC13H16O2S2
Molecular Weight268.40 g/mol
Exact Mass268.06
IUPAC Name1,5-dithiocan-3-yl benzoate
SMILESO=C(OC1CSCCCSC1)c1ccccc1
InChIInChI=1S/C13H16O2S2/c14-13(11-5-2-1-3-6-11)15-12-9-16-7-4-8-17-10-12/h1-3,5-6,12H,4,7-10H2
InChIKeyCSGQJBHWFMKTGK-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyclohexylcyclohexyl) benzoate
CID 20686453
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
(4-methoxycyclohexyl) benzoate
CID 101493670
[(3S,4S)-4-aminothiolan-3-yl] benzoate
CID 6545460
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
(4-oxocycloheptyl) benzoate
CID 24971560
[(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride
CID 52993866
[(3S,5S)-5-phenyloxolan-3-yl] benzoate
CID 101478527
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
(1-cyclobutylpiperidin-4-yl) benzoate
CID 174573868
(2,2-dioxo-1,3,2-dioxathian-5-yl) benzoate
CID 10801175

Frequently Asked Questions

What is the IUPAC name of 1,5-dithiocan-3-yl benzoate?
The IUPAC name of 1,5-dithiocan-3-yl benzoate (CID 20737187) is 1,5-dithiocan-3-yl benzoate.
What is the SMILES notation for 1,5-dithiocan-3-yl benzoate?
The canonical SMILES for 1,5-dithiocan-3-yl benzoate is O=C(OC1CSCCCSC1)c1ccccc1.
What is the InChIKey of 1,5-dithiocan-3-yl benzoate?
The InChIKey is CSGQJBHWFMKTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S2/c14-13(11-5-2-1-3-6-11)15-12-9-16-7-4-8-17-10-12/h1-3,5-6,12H,4,7-10H2.
What are the key properties of 1,5-dithiocan-3-yl benzoate?
1,5-dithiocan-3-yl benzoate has a molecular weight of 268.40 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dithiocan-3-yl benzoate is sourced from PubChem (CID 20737187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).