1,3,4-trichloro-2-methylthioxanthen-9-one

C14H7Cl3OS — CID 151134507

IUPAC1,3,4-trichloro-2-methylthioxanthen-9-one
SMILESCc1c(Cl)c(Cl)c2sc3ccccc3c(=O)c2c1Cl
InChIInChI=1S/C14H7Cl3OS/c1-6-10(15)9-13(18)7-4-2-3-5-8(7)19-14(9)12(17)11(6)16/h2-5H,1H3
InChIKeyMUXUVYWZWUBNEK-UHFFFAOYSA-N
MW329.64 g/mol
LogP5.68
Rot. Bonds

About 1,3,4-trichloro-2-methylthioxanthen-9-one

1,3,4-trichloro-2-methylthioxanthen-9-one (PubChem CID 151134507) has the molecular formula C14H7Cl3OS and a molecular weight of 329.64 g/mol. Its IUPAC name is 1,3,4-trichloro-2-methylthioxanthen-9-one.

Molecular Properties

Compound Name1,3,4-trichloro-2-methylthioxanthen-9-one
PubChem CID151134507
Molecular FormulaC14H7Cl3OS
Molecular Weight329.64 g/mol
Exact Mass327.93
IUPAC Name1,3,4-trichloro-2-methylthioxanthen-9-one
SMILESCc1c(Cl)c(Cl)c2sc3ccccc3c(=O)c2c1Cl
InChIInChI=1S/C14H7Cl3OS/c1-6-10(15)9-13(18)7-4-2-3-5-8(7)19-14(9)12(17)11(6)16/h2-5H,1H3
InChIKeyMUXUVYWZWUBNEK-UHFFFAOYSA-N
XLogP5.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.64
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-methylthioxanthen-9-one
CID 10444372
3,4-dimethylthioxanthen-9-one
CID 13113961
sodium 1-chloro-9-oxothioxanthen-4-olate
CID 140620629
1-chloro-2-hydroxythioxanthen-9-one
CID 54045357
2-chlorothioxanthen-9-one;9,10-dimethylanthracene
CID 158085285
4-aminothioxanthen-9-one
CID 14929523
2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one
CID 167338730
2-chloro-4-ethylthioxanthen-9-one
CID 71344920
6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione
CID 142384503
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one
CID 174821538
1,3-dimethoxy-2-methylthioxanthen-9-one
CID 175537733

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trichloro-2-methylthioxanthen-9-one?
The IUPAC name of 1,3,4-trichloro-2-methylthioxanthen-9-one (CID 151134507) is 1,3,4-trichloro-2-methylthioxanthen-9-one.
What is the SMILES notation for 1,3,4-trichloro-2-methylthioxanthen-9-one?
The canonical SMILES for 1,3,4-trichloro-2-methylthioxanthen-9-one is Cc1c(Cl)c(Cl)c2sc3ccccc3c(=O)c2c1Cl.
What is the InChIKey of 1,3,4-trichloro-2-methylthioxanthen-9-one?
The InChIKey is MUXUVYWZWUBNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl3OS/c1-6-10(15)9-13(18)7-4-2-3-5-8(7)19-14(9)12(17)11(6)16/h2-5H,1H3.
What are the key properties of 1,3,4-trichloro-2-methylthioxanthen-9-one?
1,3,4-trichloro-2-methylthioxanthen-9-one has a molecular weight of 329.64 g/mol, XLogP of 5.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trichloro-2-methylthioxanthen-9-one is sourced from PubChem (CID 151134507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).