9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile

C18H15NOS — CID 14241798

IUPAC9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile
SMILESCCSCC1(C#N)c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C18H15NOS/c1-2-21-12-18(11-19)15-9-5-3-7-13(15)17(20)14-8-4-6-10-16(14)18/h3-10H,2,12H2,1H3
InChIKeyHBYZJTPUWCSPTK-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.79
Rot. Bonds3

About 9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile

9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile (PubChem CID 14241798) has the molecular formula C18H15NOS and a molecular weight of 293.39 g/mol. Its IUPAC name is 9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile.

Molecular Properties

Compound Name9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile
PubChem CID14241798
Molecular FormulaC18H15NOS
Molecular Weight293.39 g/mol
Exact Mass293.09
IUPAC Name9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile
SMILESCCSCC1(C#N)c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C18H15NOS/c1-2-21-12-18(11-19)15-9-5-3-7-13(15)17(20)14-8-4-6-10-16(14)18/h3-10H,2,12H2,1H3
InChIKeyHBYZJTPUWCSPTK-UHFFFAOYSA-N
XLogP3.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

anthracene-9,10-dione;propane
CID 162068050
2-chloro-9-(hydroxymethyl)fluorene-9-carbonitrile
CID 154116383
27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione
CID 14969318
ethane;pentane;spiro[anthracene-10,9'-fluorene]-9-one
CID 145141173
1-iodo-3-oxo-2-benzofuran-1-carbonitrile
CID 121416104
9-(3-bromopropyl)fluorene-9-carbonitrile
CID 13492806
1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile
CID 154210806
CID 132991801
CID 132991801
4,4-dimethyl-2-methylidene-3H-naphthalen-1-one
CID 57081376
anthracene-9,10-dione;hydrate;hydrochloride
CID 177309925
2-(ethylsulfanylmethyl)isoindole-1,3-dione
CID 13458998
9,9-bis(ethylsulfanyl)fluorene
CID 12616130

Frequently Asked Questions

What is the IUPAC name of 9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile?
The IUPAC name of 9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile (CID 14241798) is 9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile.
What is the SMILES notation for 9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile?
The canonical SMILES for 9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile is CCSCC1(C#N)c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of 9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile?
The InChIKey is HBYZJTPUWCSPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NOS/c1-2-21-12-18(11-19)15-9-5-3-7-13(15)17(20)14-8-4-6-10-16(14)18/h3-10H,2,12H2,1H3.
What are the key properties of 9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile?
9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile has a molecular weight of 293.39 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile is sourced from PubChem (CID 14241798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).