methyl N-[2-(1,3-dithian-2-yl)phenyl]carbamate

C12H15NO2S2 — CID 121016199

IUPACmethyl N-[2-(1,3-dithian-2-yl)phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1C1SCCCS1
InChIInChI=1S/C12H15NO2S2/c1-15-12(14)13-10-6-3-2-5-9(10)11-16-7-4-8-17-11/h2-3,5-6,11H,4,7-8H2,1H3,(H,13,14)
InChIKeyKTGFYBFOOGTNBJ-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.73
Rot. Bonds2

About methyl N-[2-(1,3-dithian-2-yl)phenyl]carbamate

methyl N-[2-(1,3-dithian-2-yl)phenyl]carbamate (PubChem CID 121016199) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is methyl N-[2-(1,3-dithian-2-yl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(1,3-dithian-2-yl)phenyl]carbamate
PubChem CID121016199
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Namemethyl N-[2-(1,3-dithian-2-yl)phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1C1SCCCS1
InChIInChI=1S/C12H15NO2S2/c1-15-12(14)13-10-6-3-2-5-9(10)11-16-7-4-8-17-11/h2-3,5-6,11H,4,7-8H2,1H3,(H,13,14)
InChIKeyKTGFYBFOOGTNBJ-UHFFFAOYSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(1,3-dithian-2-yl)phenyl]carbamate?
The IUPAC name of methyl N-[2-(1,3-dithian-2-yl)phenyl]carbamate (CID 121016199) is methyl N-[2-(1,3-dithian-2-yl)phenyl]carbamate.
What is the SMILES notation for methyl N-[2-(1,3-dithian-2-yl)phenyl]carbamate?
The canonical SMILES for methyl N-[2-(1,3-dithian-2-yl)phenyl]carbamate is COC(=O)Nc1ccccc1C1SCCCS1.
What is the InChIKey of methyl N-[2-(1,3-dithian-2-yl)phenyl]carbamate?
The InChIKey is KTGFYBFOOGTNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-15-12(14)13-10-6-3-2-5-9(10)11-16-7-4-8-17-11/h2-3,5-6,11H,4,7-8H2,1H3,(H,13,14).
What are the key properties of methyl N-[2-(1,3-dithian-2-yl)phenyl]carbamate?
methyl N-[2-(1,3-dithian-2-yl)phenyl]carbamate has a molecular weight of 269.39 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(1,3-dithian-2-yl)phenyl]carbamate is sourced from PubChem (CID 121016199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).