ethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate

C15H21NO4S2 — CID 51359660

IUPACethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
SMILESCCOC(=O)C1CSCCS(=O)(=O)N1Cc1ccccc1C
InChIInChI=1S/C15H21NO4S2/c1-3-20-15(17)14-11-21-8-9-22(18,19)16(14)10-13-7-5-4-6-12(13)2/h4-7,14H,3,8-11H2,1-2H3
InChIKeyRLKYVHINVZVVGD-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.81
Rot. Bonds4

About ethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate

ethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate (PubChem CID 51359660) has the molecular formula C15H21NO4S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is ethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
PubChem CID51359660
Molecular FormulaC15H21NO4S2
Molecular Weight343.47 g/mol
Exact Mass343.09
IUPAC Nameethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
SMILESCCOC(=O)C1CSCCS(=O)(=O)N1Cc1ccccc1C
InChIInChI=1S/C15H21NO4S2/c1-3-20-15(17)14-11-21-8-9-22(18,19)16(14)10-13-7-5-4-6-12(13)2/h4-7,14H,3,8-11H2,1-2H3
InChIKeyRLKYVHINVZVVGD-UHFFFAOYSA-N
XLogP1.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The IUPAC name of ethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate (CID 51359660) is ethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate is CCOC(=O)C1CSCCS(=O)(=O)N1Cc1ccccc1C.
What is the InChIKey of ethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The InChIKey is RLKYVHINVZVVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S2/c1-3-20-15(17)14-11-21-8-9-22(18,19)16(14)10-13-7-5-4-6-12(13)2/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of ethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
ethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate is sourced from PubChem (CID 51359660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).