6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile

C17H11Cl2NOS — CID 46915908

IUPAC6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile
SMILESCSC1=C(C#N)C(c2ccc(Cl)cc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C17H11Cl2NOS/c1-22-17-14(9-20)16(10-2-4-11(18)5-3-10)13-8-12(19)6-7-15(13)21-17/h2-8,16H,1H3
InChIKeyIWCCAPJRCDQXBV-UHFFFAOYSA-N
MW348.25 g/mol
LogP5.62
Rot. Bonds2

About 6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile

6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile (PubChem CID 46915908) has the molecular formula C17H11Cl2NOS and a molecular weight of 348.25 g/mol. Its IUPAC name is 6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile
PubChem CID46915908
Molecular FormulaC17H11Cl2NOS
Molecular Weight348.25 g/mol
Exact Mass346.99
IUPAC Name6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile
SMILESCSC1=C(C#N)C(c2ccc(Cl)cc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C17H11Cl2NOS/c1-22-17-14(9-20)16(10-2-4-11(18)5-3-10)13-8-12(19)6-7-15(13)21-17/h2-8,16H,1H3
InChIKeyIWCCAPJRCDQXBV-UHFFFAOYSA-N
XLogP5.62
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.25
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752464
2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile
CID 135002607
2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 4678187
2-amino-7-(dimethylamino)-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 2844718
(4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 8613742
2-amino-6-chloro-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 134876103
(3S)-5-chloro-3-phenyl-3H-1-benzofuran-2-one
CID 877373
5-chloro-3-phenyl-3H-1-benzofuran-2-one
CID 2876746
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613732
(4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile
CID 40841853
(8R)-6-amino-8-(4-propan-2-ylphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752469
(4S)-2-amino-4-(4-chlorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 6560114

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile?
The IUPAC name of 6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile (CID 46915908) is 6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile?
The canonical SMILES for 6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile is CSC1=C(C#N)C(c2ccc(Cl)cc2)c2cc(Cl)ccc2O1.
What is the InChIKey of 6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile?
The InChIKey is IWCCAPJRCDQXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NOS/c1-22-17-14(9-20)16(10-2-4-11(18)5-3-10)13-8-12(19)6-7-15(13)21-17/h2-8,16H,1H3.
What are the key properties of 6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile?
6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile has a molecular weight of 348.25 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile is sourced from PubChem (CID 46915908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).