(3Z)-6-chloro-3-(naphthalen-2-ylmethylidene)thiochromen-4-one

C20H13ClOS — CID 6449207

IUPAC(3Z)-6-chloro-3-(naphthalen-2-ylmethylidene)thiochromen-4-one
SMILESO=C1/C(=C/c2ccc3ccccc3c2)CSc2ccc(Cl)cc21
InChIInChI=1S/C20H13ClOS/c21-17-7-8-19-18(11-17)20(22)16(12-23-19)10-13-5-6-14-3-1-2-4-15(14)9-13/h1-11H,12H2/b16-10+
InChIKeyQZOGZQUTEMVWEY-MHWRWJLKSA-N
MW336.84 g/mol
LogP5.87
Rot. Bonds1

About (3Z)-6-chloro-3-(naphthalen-2-ylmethylidene)thiochromen-4-one

(3Z)-6-chloro-3-(naphthalen-2-ylmethylidene)thiochromen-4-one (PubChem CID 6449207) has the molecular formula C20H13ClOS and a molecular weight of 336.84 g/mol. Its IUPAC name is (3Z)-6-chloro-3-(naphthalen-2-ylmethylidene)thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-6-chloro-3-(naphthalen-2-ylmethylidene)thiochromen-4-one
PubChem CID6449207
Molecular FormulaC20H13ClOS
Molecular Weight336.84 g/mol
Exact Mass336.04
IUPAC Name(3Z)-6-chloro-3-(naphthalen-2-ylmethylidene)thiochromen-4-one
SMILESO=C1/C(=C/c2ccc3ccccc3c2)CSc2ccc(Cl)cc21
InChIInChI=1S/C20H13ClOS/c21-17-7-8-19-18(11-17)20(22)16(12-23-19)10-13-5-6-14-3-1-2-4-15(14)9-13/h1-11H,12H2/b16-10+
InChIKeyQZOGZQUTEMVWEY-MHWRWJLKSA-N
XLogP5.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.84
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Chlorothioxanthone
CID 618848
2-(3-Chlorophenyl)benzo[h]thiochromen-4-one
CID 155513229
2-(2-Chlorophenyl)benzo[h]thiochromen-4-one
CID 155518556
2-(4-Chlorophenyl)benzo[h]thiochromen-4-one
CID 155534785
2-(3-Chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one
CID 155534820
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-(2-naphthalenylmethylene)-, (Z)-
CID 6364805
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-chloro-3-(phenylmethylene)-, (Z)-
CID 6449203
(3Z)-6-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one
CID 5714254
6-Chloro-2-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one
CID 44589098
6-Chloro-2-ethenyl-2,3-dihydrothiochromen-4-one
CID 44589100
1-(3-Chlorophenyl)-3-(4-methylphenyl)-3-phenylsulfanylpropan-1-one
CID 56682173
(2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one
CID 155513584

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-chloro-3-(naphthalen-2-ylmethylidene)thiochromen-4-one?
The IUPAC name of (3Z)-6-chloro-3-(naphthalen-2-ylmethylidene)thiochromen-4-one (CID 6449207) is (3Z)-6-chloro-3-(naphthalen-2-ylmethylidene)thiochromen-4-one.
What is the SMILES notation for (3Z)-6-chloro-3-(naphthalen-2-ylmethylidene)thiochromen-4-one?
The canonical SMILES for (3Z)-6-chloro-3-(naphthalen-2-ylmethylidene)thiochromen-4-one is O=C1/C(=C/c2ccc3ccccc3c2)CSc2ccc(Cl)cc21.
What is the InChIKey of (3Z)-6-chloro-3-(naphthalen-2-ylmethylidene)thiochromen-4-one?
The InChIKey is QZOGZQUTEMVWEY-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H13ClOS/c21-17-7-8-19-18(11-17)20(22)16(12-23-19)10-13-5-6-14-3-1-2-4-15(14)9-13/h1-11H,12H2/b16-10+.
What are the key properties of (3Z)-6-chloro-3-(naphthalen-2-ylmethylidene)thiochromen-4-one?
(3Z)-6-chloro-3-(naphthalen-2-ylmethylidene)thiochromen-4-one has a molecular weight of 336.84 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-chloro-3-(naphthalen-2-ylmethylidene)thiochromen-4-one is sourced from PubChem (CID 6449207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).