3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide

C12H14ClNOS2 — CID 2805617

IUPAC3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide
SMILESCC1SCC(NC(=O)c2cccc(Cl)c2)CS1
InChIInChI=1S/C12H14ClNOS2/c1-8-16-6-11(7-17-8)14-12(15)9-3-2-4-10(13)5-9/h2-5,8,11H,6-7H2,1H3,(H,14,15)
InChIKeyMHFQLYDPJNIEEX-UHFFFAOYSA-N
MW287.84 g/mol
LogP3.26
Rot. Bonds2

About 3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide

3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide (PubChem CID 2805617) has the molecular formula C12H14ClNOS2 and a molecular weight of 287.84 g/mol. Its IUPAC name is 3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide
PubChem CID2805617
Molecular FormulaC12H14ClNOS2
Molecular Weight287.84 g/mol
Exact Mass287.02
IUPAC Name3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide
SMILESCC1SCC(NC(=O)c2cccc(Cl)c2)CS1
InChIInChI=1S/C12H14ClNOS2/c1-8-16-6-11(7-17-8)14-12(15)9-3-2-4-10(13)5-9/h2-5,8,11H,6-7H2,1H3,(H,14,15)
InChIKeyMHFQLYDPJNIEEX-UHFFFAOYSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.84
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide?
The IUPAC name of 3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide (CID 2805617) is 3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide.
What is the SMILES notation for 3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide?
The canonical SMILES for 3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide is CC1SCC(NC(=O)c2cccc(Cl)c2)CS1.
What is the InChIKey of 3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide?
The InChIKey is MHFQLYDPJNIEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS2/c1-8-16-6-11(7-17-8)14-12(15)9-3-2-4-10(13)5-9/h2-5,8,11H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide?
3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide has a molecular weight of 287.84 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide is sourced from PubChem (CID 2805617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).