10-chloro-2,3,4,6-tetrahydro-1-benzothiocin-5-one

C11H11ClOS — CID 71747754

IUPAC10-chloro-2,3,4,6-tetrahydro-1-benzothiocin-5-one
SMILESO=C1CCCSc2c(Cl)cccc2C1
InChIInChI=1S/C11H11ClOS/c12-10-5-1-3-8-7-9(13)4-2-6-14-11(8)10/h1,3,5H,2,4,6-7H2
InChIKeyMAJFEOKXMZKDMI-UHFFFAOYSA-N
MW226.73 g/mol
LogP3.34
Rot. Bonds

About 10-chloro-2,3,4,6-tetrahydro-1-benzothiocin-5-one

10-chloro-2,3,4,6-tetrahydro-1-benzothiocin-5-one (PubChem CID 71747754) has the molecular formula C11H11ClOS and a molecular weight of 226.73 g/mol. Its IUPAC name is 10-chloro-2,3,4,6-tetrahydro-1-benzothiocin-5-one.

Molecular Properties

Compound Name10-chloro-2,3,4,6-tetrahydro-1-benzothiocin-5-one
PubChem CID71747754
Molecular FormulaC11H11ClOS
Molecular Weight226.73 g/mol
Exact Mass226.02
IUPAC Name10-chloro-2,3,4,6-tetrahydro-1-benzothiocin-5-one
SMILESO=C1CCCSc2c(Cl)cccc2C1
InChIInChI=1S/C11H11ClOS/c12-10-5-1-3-8-7-9(13)4-2-6-14-11(8)10/h1,3,5H,2,4,6-7H2
InChIKeyMAJFEOKXMZKDMI-UHFFFAOYSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-2,3,4,6-tetrahydro-1-benzothiocin-5-one?
The IUPAC name of 10-chloro-2,3,4,6-tetrahydro-1-benzothiocin-5-one (CID 71747754) is 10-chloro-2,3,4,6-tetrahydro-1-benzothiocin-5-one.
What is the SMILES notation for 10-chloro-2,3,4,6-tetrahydro-1-benzothiocin-5-one?
The canonical SMILES for 10-chloro-2,3,4,6-tetrahydro-1-benzothiocin-5-one is O=C1CCCSc2c(Cl)cccc2C1.
What is the InChIKey of 10-chloro-2,3,4,6-tetrahydro-1-benzothiocin-5-one?
The InChIKey is MAJFEOKXMZKDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClOS/c12-10-5-1-3-8-7-9(13)4-2-6-14-11(8)10/h1,3,5H,2,4,6-7H2.
What are the key properties of 10-chloro-2,3,4,6-tetrahydro-1-benzothiocin-5-one?
10-chloro-2,3,4,6-tetrahydro-1-benzothiocin-5-one has a molecular weight of 226.73 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-2,3,4,6-tetrahydro-1-benzothiocin-5-one is sourced from PubChem (CID 71747754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).