4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid

C13H17NO2S2 — CID 113489433

IUPAC4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid
SMILESCc1cc(NCC2CSCCS2)ccc1C(=O)O
InChIInChI=1S/C13H17NO2S2/c1-9-6-10(2-3-12(9)13(15)16)14-7-11-8-17-4-5-18-11/h2-3,6,11,14H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyIMPHYDGECBVWSU-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.95
Rot. Bonds4

About 4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid

4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid (PubChem CID 113489433) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid
PubChem CID113489433
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC Name4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid
SMILESCc1cc(NCC2CSCCS2)ccc1C(=O)O
InChIInChI=1S/C13H17NO2S2/c1-9-6-10(2-3-12(9)13(15)16)14-7-11-8-17-4-5-18-11/h2-3,6,11,14H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyIMPHYDGECBVWSU-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid
CID 103429338
4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid
CID 113489573
N-(1,4-dithian-2-ylmethyl)-4-(methylamino)benzamide
CID 113489585
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid
CID 81282709
4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid
CID 106136559
2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid
CID 113489440
2-chloro-N-(1,4-dithian-2-ylmethyl)pyridin-4-amine
CID 103757201
2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid
CID 106329957
4-(2,2-difluoroethylamino)-2-methylbenzoic acid
CID 115408718
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid
CID 115455537
N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline
CID 113489464
N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide
CID 113355825

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid?
The IUPAC name of 4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid (CID 113489433) is 4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid.
What is the SMILES notation for 4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid?
The canonical SMILES for 4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid is Cc1cc(NCC2CSCCS2)ccc1C(=O)O.
What is the InChIKey of 4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid?
The InChIKey is IMPHYDGECBVWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2/c1-9-6-10(2-3-12(9)13(15)16)14-7-11-8-17-4-5-18-11/h2-3,6,11,14H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid?
4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid has a molecular weight of 283.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid is sourced from PubChem (CID 113489433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).