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

C12H14ClNOS2 — CID 2805620

IUPAC4-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide
SMILESCC1SCC(NC(=O)c2ccc(Cl)cc2)CS1
InChIInChI=1S/C12H14ClNOS2/c1-8-16-6-11(7-17-8)14-12(15)9-2-4-10(13)5-3-9/h2-5,8,11H,6-7H2,1H3,(H,14,15)
InChIKeyIXUYDCUEVSCTTL-UHFFFAOYSA-N
MW287.84 g/mol
LogP3.26
Rot. Bonds2

About 4-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide

4-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide (PubChem CID 2805620) has the molecular formula C12H14ClNOS2 and a molecular weight of 287.84 g/mol. Its IUPAC name is 4-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide
PubChem CID2805620
Molecular FormulaC12H14ClNOS2
Molecular Weight287.84 g/mol
Exact Mass287.02
IUPAC Name4-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide
SMILESCC1SCC(NC(=O)c2ccc(Cl)cc2)CS1
InChIInChI=1S/C12H14ClNOS2/c1-8-16-6-11(7-17-8)14-12(15)9-2-4-10(13)5-3-9/h2-5,8,11H,6-7H2,1H3,(H,14,15)
InChIKeyIXUYDCUEVSCTTL-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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Related Compounds

N-benzyl-4-chlorobenzamide
CID 346668
4-Chloro-N-phenethylbenzamide
CID 306479
(4-Chlorophenyl)(1,4-thiazinan-4-yl)methanone
CID 587190
3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide
CID 2805617
2-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide
CID 2805621
3-chloro-N-tetrahydro-3-thiophenylbenzamide
CID 2805655
4-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 744756
4-chloro-N-[2-(thiophen-2-yl)ethyl]benzamide
CID 2732263
4-Chloro-N-(1-methylethyl)benzamide
CID 24045
4-Chloro-N-cyclohexylbenzamide
CID 225461
(2,4-Dichlorophenyl)(1,4-thiazinan-4-yl)methanone
CID 2804978
(2-Chlorophenyl)(1,4-thiazinan-4-yl)methanone
CID 2804981

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide?
The IUPAC name of 4-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide (CID 2805620) is 4-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide?
The canonical SMILES for 4-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide is CC1SCC(NC(=O)c2ccc(Cl)cc2)CS1.
What is the InChIKey of 4-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide?
The InChIKey is IXUYDCUEVSCTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS2/c1-8-16-6-11(7-17-8)14-12(15)9-2-4-10(13)5-3-9/h2-5,8,11H,6-7H2,1H3,(H,14,15).
What are the key properties of 4-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide?
4-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 4-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide is sourced from PubChem (CID 2805620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).