7-methyl-9-oxothioxanthene-3-carboxylic acid chloride

C15H10ClO3S- — CID 86587294

IUPAC7-methyl-9-oxothioxanthene-3-carboxylic acid chloride
SMILESCc1ccc2sc3cc(C(=O)O)ccc3c(=O)c2c1.[Cl-]
InChIInChI=1S/C15H10O3S.ClH/c1-8-2-5-12-11(6-8)14(16)10-4-3-9(15(17)18)7-13(10)19-12;/h2-7H,1H3,(H,17,18);1H/p-1
InChIKeyGNIHTDATLCQPSM-UHFFFAOYSA-M
MW305.76 g/mol
LogP0.43
Rot. Bonds1

About 7-methyl-9-oxothioxanthene-3-carboxylic acid chloride

7-methyl-9-oxothioxanthene-3-carboxylic acid chloride (PubChem CID 86587294) has the molecular formula C15H10ClO3S- and a molecular weight of 305.76 g/mol. Its IUPAC name is 7-methyl-9-oxothioxanthene-3-carboxylic acid chloride.

Molecular Properties

Compound Name7-methyl-9-oxothioxanthene-3-carboxylic acid chloride
PubChem CID86587294
Molecular FormulaC15H10ClO3S-
Molecular Weight305.76 g/mol
Exact Mass305.00
IUPAC Name7-methyl-9-oxothioxanthene-3-carboxylic acid chloride
SMILESCc1ccc2sc3cc(C(=O)O)ccc3c(=O)c2c1.[Cl-]
InChIInChI=1S/C15H10O3S.ClH/c1-8-2-5-12-11(6-8)14(16)10-4-3-9(15(17)18)7-13(10)19-12;/h2-7H,1H3,(H,17,18);1H/p-1
InChIKeyGNIHTDATLCQPSM-UHFFFAOYSA-M
XLogP0.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

7-methyl-9-oxothioxanthene-3-carboxamide
CID 10730685
7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid
CID 10567335
7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid
CID 10807164
7-methyl-9-oxothioxanthene-3-carbonitrile
CID 10658399
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
[1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid
CID 58150677
3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one
CID 10385011
benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one
CID 157450957
2,3-dimethyl-1-benzothiophene-5-carboxylic acid
CID 130925485
9-oxothioxanthene-3-carboxamide
CID 10848607
3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane
CID 142205724
5-methyl-2-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 131196333

Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-oxothioxanthene-3-carboxylic acid chloride?
The IUPAC name of 7-methyl-9-oxothioxanthene-3-carboxylic acid chloride (CID 86587294) is 7-methyl-9-oxothioxanthene-3-carboxylic acid chloride.
What is the SMILES notation for 7-methyl-9-oxothioxanthene-3-carboxylic acid chloride?
The canonical SMILES for 7-methyl-9-oxothioxanthene-3-carboxylic acid chloride is Cc1ccc2sc3cc(C(=O)O)ccc3c(=O)c2c1.[Cl-].
What is the InChIKey of 7-methyl-9-oxothioxanthene-3-carboxylic acid chloride?
The InChIKey is GNIHTDATLCQPSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10O3S.ClH/c1-8-2-5-12-11(6-8)14(16)10-4-3-9(15(17)18)7-13(10)19-12;/h2-7H,1H3,(H,17,18);1H/p-1.
What are the key properties of 7-methyl-9-oxothioxanthene-3-carboxylic acid chloride?
7-methyl-9-oxothioxanthene-3-carboxylic acid chloride has a molecular weight of 305.76 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-oxothioxanthene-3-carboxylic acid chloride is sourced from PubChem (CID 86587294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).