benzyl (4-oxothian-3-yl) carbonate

C13H14O4S — CID 135037378

IUPACbenzyl (4-oxothian-3-yl) carbonate
SMILESO=C(OCc1ccccc1)OC1CSCCC1=O
InChIInChI=1S/C13H14O4S/c14-11-6-7-18-9-12(11)17-13(15)16-8-10-4-2-1-3-5-10/h1-5,12H,6-9H2
InChIKeyHXZNXGCPZHGXSG-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.41
Rot. Bonds3

About benzyl (4-oxothian-3-yl) carbonate

benzyl (4-oxothian-3-yl) carbonate (PubChem CID 135037378) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is benzyl (4-oxothian-3-yl) carbonate.

Molecular Properties

Compound Namebenzyl (4-oxothian-3-yl) carbonate
PubChem CID135037378
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Namebenzyl (4-oxothian-3-yl) carbonate
SMILESO=C(OCc1ccccc1)OC1CSCCC1=O
InChIInChI=1S/C13H14O4S/c14-11-6-7-18-9-12(11)17-13(15)16-8-10-4-2-1-3-5-10/h1-5,12H,6-9H2
InChIKeyHXZNXGCPZHGXSG-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate
CID 11369948
Benzyl 1,3-dithiane-2-carboxylate
CID 21464099
Benzyl (2-methyl-3-oxobutan-2-yl) carbonate
CID 15128504
(5S)-4,5-dimethyl-3-phenylmethoxythian-2-one
CID 134972013
Benzyl 4-oxoheptan-3-yl carbonate
CID 135037273
Benzyl (4-oxooxan-3-yl) carbonate
CID 135037415
S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate
CID 135077940
Thioacetic acid, S-[2-(2-phenyl[1,3]dioxan-4-yl)ethyl] ester
CID 538834
6-Phenyl-1,4-oxathian-2-one
CID 568928
(6R)-6-phenyl-1,4-oxathian-2-one
CID 642756
(3R,6R)-3-methyl-6-phenyl-1,4-oxathian-2-one
CID 642777
S-ethyl (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate
CID 11140502

Frequently Asked Questions

What is the IUPAC name of benzyl (4-oxothian-3-yl) carbonate?
The IUPAC name of benzyl (4-oxothian-3-yl) carbonate (CID 135037378) is benzyl (4-oxothian-3-yl) carbonate.
What is the SMILES notation for benzyl (4-oxothian-3-yl) carbonate?
The canonical SMILES for benzyl (4-oxothian-3-yl) carbonate is O=C(OCc1ccccc1)OC1CSCCC1=O.
What is the InChIKey of benzyl (4-oxothian-3-yl) carbonate?
The InChIKey is HXZNXGCPZHGXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c14-11-6-7-18-9-12(11)17-13(15)16-8-10-4-2-1-3-5-10/h1-5,12H,6-9H2.
What are the key properties of benzyl (4-oxothian-3-yl) carbonate?
benzyl (4-oxothian-3-yl) carbonate has a molecular weight of 266.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4-oxothian-3-yl) carbonate is sourced from PubChem (CID 135037378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).