2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid

C15H19NO3S2 — CID 103429338

IUPAC2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)NCC2CSCCS2)c1C(=O)O
InChIInChI=1S/C15H19NO3S2/c1-9-3-4-10(2)13(15(18)19)12(9)14(17)16-7-11-8-20-5-6-21-11/h3-4,11H,5-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXZXJUCTVPDXOHN-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.58
Rot. Bonds4

About 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid

2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid (PubChem CID 103429338) has the molecular formula C15H19NO3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid
PubChem CID103429338
Molecular FormulaC15H19NO3S2
Molecular Weight325.46 g/mol
Exact Mass325.08
IUPAC Name2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)NCC2CSCCS2)c1C(=O)O
InChIInChI=1S/C15H19NO3S2/c1-9-3-4-10(2)13(15(18)19)12(9)14(17)16-7-11-8-20-5-6-21-11/h3-4,11H,5-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXZXJUCTVPDXOHN-UHFFFAOYSA-N
XLogP2.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,4-dithian-2-ylmethyl)-4-(methylamino)benzamide
CID 113489585
2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide
CID 115684611
3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide
CID 124569559
4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid
CID 113489433
4-amino-N-(1,4-dithian-2-ylmethyl)-5-methylthiophene-2-carboxamide
CID 113489277
5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide
CID 115684594
5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide
CID 103741677
N-(1,4-dithian-2-ylmethyl)-1-hydroxynaphthalene-2-carboxamide
CID 115687797
N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide
CID 113355825
6-amino-N-(1,4-dithian-2-ylmethyl)pyridine-2-carboxamide;hydrochloride
CID 119999138
2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide
CID 115687003
2-anilino-N-(1,4-dithian-2-ylmethyl)acetamide;hydrochloride
CID 119788268

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid?
The IUPAC name of 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid (CID 103429338) is 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid is Cc1ccc(C)c(C(=O)NCC2CSCCS2)c1C(=O)O.
What is the InChIKey of 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid?
The InChIKey is XZXJUCTVPDXOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c1-9-3-4-10(2)13(15(18)19)12(9)14(17)16-7-11-8-20-5-6-21-11/h3-4,11H,5-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid?
2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid has a molecular weight of 325.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103429338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).