1-chlorothianthrene

C12H7ClS2 — CID 22624821

IUPAC1-chlorothianthrene
SMILESClc1cccc2c1Sc1ccccc1S2
InChIInChI=1S/C12H7ClS2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H
InChIKeyNTANEBWQKLWOQD-UHFFFAOYSA-N
MW250.78 g/mol
LogP4.96
Rot. Bonds

About 1-chlorothianthrene

1-chlorothianthrene (PubChem CID 22624821) has the molecular formula C12H7ClS2 and a molecular weight of 250.78 g/mol. Its IUPAC name is 1-chlorothianthrene.

Molecular Properties

Compound Name1-chlorothianthrene
PubChem CID22624821
Molecular FormulaC12H7ClS2
Molecular Weight250.78 g/mol
Exact Mass249.97
IUPAC Name1-chlorothianthrene
SMILESClc1cccc2c1Sc1ccccc1S2
InChIInChI=1S/C12H7ClS2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H
InChIKeyNTANEBWQKLWOQD-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.78
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chlorothianthrene?
The IUPAC name of 1-chlorothianthrene (CID 22624821) is 1-chlorothianthrene.
What is the SMILES notation for 1-chlorothianthrene?
The canonical SMILES for 1-chlorothianthrene is Clc1cccc2c1Sc1ccccc1S2.
What is the InChIKey of 1-chlorothianthrene?
The InChIKey is NTANEBWQKLWOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClS2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H.
What are the key properties of 1-chlorothianthrene?
1-chlorothianthrene has a molecular weight of 250.78 g/mol, XLogP of 4.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorothianthrene is sourced from PubChem (CID 22624821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).