(Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile

C24H17NOS — CID 154718356

IUPAC(Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(=C/C#N)Sc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C24H17NOS/c1-26-20-12-10-17(11-13-20)23(14-15-25)27-24-21-8-4-2-6-18(21)16-19-7-3-5-9-22(19)24/h2-14,16H,1H3/b23-14-
InChIKeyWUMQIPPIGZDICN-UCQKPKSFSA-N
MW367.47 g/mol
LogP6.66
Rot. Bonds4

About (Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile

(Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 154718356) has the molecular formula C24H17NOS and a molecular weight of 367.47 g/mol. Its IUPAC name is (Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID154718356
Molecular FormulaC24H17NOS
Molecular Weight367.47 g/mol
Exact Mass367.10
IUPAC Name(Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(=C/C#N)Sc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C24H17NOS/c1-26-20-12-10-17(11-13-20)23(14-15-25)27-24-21-8-4-2-6-18(21)16-19-7-3-5-9-22(19)24/h2-14,16H,1H3/b23-14-
InChIKeyWUMQIPPIGZDICN-UCQKPKSFSA-N
XLogP6.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile
CID 141489908
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
3-(6-methoxynaphthalen-2-yl)but-2-enenitrile
CID 76913798
(Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 69166539
3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 54525996
(Z)-3-(4-methoxyphenyl)selanyl-3-phenylprop-2-enenitrile
CID 10519304
(E)-3-aminosulfanyl-3-(4-methylphenyl)prop-2-enenitrile
CID 167292672
N-(4-methoxyphenyl)anthracene-9-carboxamide
CID 86045651
[2-(4-methoxyphenyl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786608
3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile
CID 54029927
1-[2-(4-methoxyphenyl)ethynyl]anthracene
CID 12635754

Frequently Asked Questions

What is the IUPAC name of (Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile (CID 154718356) is (Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C(=C/C#N)Sc2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of (Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is WUMQIPPIGZDICN-UCQKPKSFSA-N. The full InChI is InChI=1S/C24H17NOS/c1-26-20-12-10-17(11-13-20)23(14-15-25)27-24-21-8-4-2-6-18(21)16-19-7-3-5-9-22(19)24/h2-14,16H,1H3/b23-14-.
What are the key properties of (Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile?
(Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 367.47 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anthracen-9-ylsulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 154718356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).