2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione

C13H11ClO2S — CID 139943427

IUPAC2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione
SMILESO=C1C=C(CCSCCl)C(=O)c2ccccc21
InChIInChI=1S/C13H11ClO2S/c14-8-17-6-5-9-7-12(15)10-3-1-2-4-11(10)13(9)16/h1-4,7H,5-6,8H2
InChIKeyYGUSZDNTMWCTTH-UHFFFAOYSA-N
MW266.75 g/mol
LogP3.31
Rot. Bonds4

About 2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione

2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione (PubChem CID 139943427) has the molecular formula C13H11ClO2S and a molecular weight of 266.75 g/mol. Its IUPAC name is 2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione
PubChem CID139943427
Molecular FormulaC13H11ClO2S
Molecular Weight266.75 g/mol
Exact Mass266.02
IUPAC Name2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione
SMILESO=C1C=C(CCSCCl)C(=O)c2ccccc21
InChIInChI=1S/C13H11ClO2S/c14-8-17-6-5-9-7-12(15)10-3-1-2-4-11(10)13(9)16/h1-4,7H,5-6,8H2
InChIKeyYGUSZDNTMWCTTH-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione?
The IUPAC name of 2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione (CID 139943427) is 2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione is O=C1C=C(CCSCCl)C(=O)c2ccccc21.
What is the InChIKey of 2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione?
The InChIKey is YGUSZDNTMWCTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO2S/c14-8-17-6-5-9-7-12(15)10-3-1-2-4-11(10)13(9)16/h1-4,7H,5-6,8H2.
What are the key properties of 2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione?
2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione has a molecular weight of 266.75 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione is sourced from PubChem (CID 139943427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).