2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one

C15H11ClOS — CID 12594399

IUPAC2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one
SMILESO=C1CCc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C15H11ClOS/c16-11-6-8-15-12(9-11)13(17)7-5-10-3-1-2-4-14(10)18-15/h1-4,6,8-9H,5,7H2
InChIKeyJFYYHCCXEBEWEU-UHFFFAOYSA-N
MW274.77 g/mol
LogP4.62
Rot. Bonds

About 2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one

2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one (PubChem CID 12594399) has the molecular formula C15H11ClOS and a molecular weight of 274.77 g/mol. Its IUPAC name is 2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one.

Molecular Properties

Compound Name2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one
PubChem CID12594399
Molecular FormulaC15H11ClOS
Molecular Weight274.77 g/mol
Exact Mass274.02
IUPAC Name2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one
SMILESO=C1CCc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C15H11ClOS/c16-11-6-8-15-12(9-11)13(17)7-5-10-3-1-2-4-14(10)18-15/h1-4,6,8-9H,5,7H2
InChIKeyJFYYHCCXEBEWEU-UHFFFAOYSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one?
The IUPAC name of 2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one (CID 12594399) is 2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one.
What is the SMILES notation for 2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one?
The canonical SMILES for 2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one is O=C1CCc2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one?
The InChIKey is JFYYHCCXEBEWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClOS/c16-11-6-8-15-12(9-11)13(17)7-5-10-3-1-2-4-14(10)18-15/h1-4,6,8-9H,5,7H2.
What are the key properties of 2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one?
2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one has a molecular weight of 274.77 g/mol, XLogP of 4.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one is sourced from PubChem (CID 12594399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).