1-(2-chloroethylsulfanyl)-10H-anthracen-9-one

C16H13ClOS — CID 150701680

IUPAC1-(2-chloroethylsulfanyl)-10H-anthracen-9-one
SMILESO=C1c2ccccc2Cc2cccc(SCCCl)c21
InChIInChI=1S/C16H13ClOS/c17-8-9-19-14-7-3-5-12-10-11-4-1-2-6-13(11)16(18)15(12)14/h1-7H,8-10H2
InChIKeyJLZZUJQAQYSSGJ-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.15
Rot. Bonds3

About 1-(2-chloroethylsulfanyl)-10H-anthracen-9-one

1-(2-chloroethylsulfanyl)-10H-anthracen-9-one (PubChem CID 150701680) has the molecular formula C16H13ClOS and a molecular weight of 288.80 g/mol. Its IUPAC name is 1-(2-chloroethylsulfanyl)-10H-anthracen-9-one.

Molecular Properties

Compound Name1-(2-chloroethylsulfanyl)-10H-anthracen-9-one
PubChem CID150701680
Molecular FormulaC16H13ClOS
Molecular Weight288.80 g/mol
Exact Mass288.04
IUPAC Name1-(2-chloroethylsulfanyl)-10H-anthracen-9-one
SMILESO=C1c2ccccc2Cc2cccc(SCCCl)c21
InChIInChI=1S/C16H13ClOS/c17-8-9-19-14-7-3-5-12-10-11-4-1-2-6-13(11)16(18)15(12)14/h1-7H,8-10H2
InChIKeyJLZZUJQAQYSSGJ-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfanyl)-10H-anthracen-9-one?
The IUPAC name of 1-(2-chloroethylsulfanyl)-10H-anthracen-9-one (CID 150701680) is 1-(2-chloroethylsulfanyl)-10H-anthracen-9-one.
What is the SMILES notation for 1-(2-chloroethylsulfanyl)-10H-anthracen-9-one?
The canonical SMILES for 1-(2-chloroethylsulfanyl)-10H-anthracen-9-one is O=C1c2ccccc2Cc2cccc(SCCCl)c21.
What is the InChIKey of 1-(2-chloroethylsulfanyl)-10H-anthracen-9-one?
The InChIKey is JLZZUJQAQYSSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClOS/c17-8-9-19-14-7-3-5-12-10-11-4-1-2-6-13(11)16(18)15(12)14/h1-7H,8-10H2.
What are the key properties of 1-(2-chloroethylsulfanyl)-10H-anthracen-9-one?
1-(2-chloroethylsulfanyl)-10H-anthracen-9-one has a molecular weight of 288.80 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfanyl)-10H-anthracen-9-one is sourced from PubChem (CID 150701680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).