2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione

C17H10Cl2O2S — CID 56649501

IUPAC2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(SCc2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C17H10Cl2O2S/c18-11-7-5-10(6-8-11)9-22-17-14(19)15(20)12-3-1-2-4-13(12)16(17)21/h1-8H,9H2
InChIKeyKHVUQOZLYSKFPV-UHFFFAOYSA-N
MW349.24 g/mol
LogP5.10
Rot. Bonds3

About 2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione

2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione (PubChem CID 56649501) has the molecular formula C17H10Cl2O2S and a molecular weight of 349.24 g/mol. Its IUPAC name is 2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione
PubChem CID56649501
Molecular FormulaC17H10Cl2O2S
Molecular Weight349.24 g/mol
Exact Mass347.98
IUPAC Name2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(SCc2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C17H10Cl2O2S/c18-11-7-5-10(6-8-11)9-22-17-14(19)15(20)12-3-1-2-4-13(12)16(17)21/h1-8H,9H2
InChIKeyKHVUQOZLYSKFPV-UHFFFAOYSA-N
XLogP5.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.24
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-ethylsulfanylnaphthalene-1,4-dione
CID 2728933
2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione
CID 166451184
2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid
CID 39841091
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]formamide
CID 168651013
2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione
CID 8551981
2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione
CID 139785695
1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine
CID 102309856
(4-chlorophenyl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 139753747
1-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol
CID 114792411
3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569666
1-chloro-4-[2-(4-ethylphenyl)phenyl]benzene
CID 166659313
copper bis(2-chloro-3,4-dioxonaphthalen-1-olate)
CID 102196956

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione (CID 56649501) is 2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione is O=C1C(Cl)=C(SCc2ccc(Cl)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione?
The InChIKey is KHVUQOZLYSKFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2O2S/c18-11-7-5-10(6-8-11)9-22-17-14(19)15(20)12-3-1-2-4-13(12)16(17)21/h1-8H,9H2.
What are the key properties of 2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione?
2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione has a molecular weight of 349.24 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione is sourced from PubChem (CID 56649501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).