1-[(4-chloronaphthalen-1-yl)methylsulfanyl]ethylideneazanium

C13H13ClNS+ — CID 59002595

IUPAC1-[(4-chloronaphthalen-1-yl)methylsulfanyl]ethylideneazanium
SMILESCC(=[NH2+])SCc1ccc(Cl)c2ccccc12
InChIInChI=1S/C13H12ClNS/c1-9(15)16-8-10-6-7-13(14)12-5-3-2-4-11(10)12/h2-7,15H,8H2,1H3/p+1
InChIKeyGVPPCSVUHHCDEN-UHFFFAOYSA-O
MW250.77 g/mol
LogP2.90
Rot. Bonds2

About 1-[(4-chloronaphthalen-1-yl)methylsulfanyl]ethylideneazanium

1-[(4-chloronaphthalen-1-yl)methylsulfanyl]ethylideneazanium (PubChem CID 59002595) has the molecular formula C13H13ClNS+ and a molecular weight of 250.77 g/mol. Its IUPAC name is 1-[(4-chloronaphthalen-1-yl)methylsulfanyl]ethylideneazanium.

Molecular Properties

Compound Name1-[(4-chloronaphthalen-1-yl)methylsulfanyl]ethylideneazanium
PubChem CID59002595
Molecular FormulaC13H13ClNS+
Molecular Weight250.77 g/mol
Exact Mass250.05
IUPAC Name1-[(4-chloronaphthalen-1-yl)methylsulfanyl]ethylideneazanium
SMILESCC(=[NH2+])SCc1ccc(Cl)c2ccccc12
InChIInChI=1S/C13H12ClNS/c1-9(15)16-8-10-6-7-13(14)12-5-3-2-4-11(10)12/h2-7,15H,8H2,1H3/p+1
InChIKeyGVPPCSVUHHCDEN-UHFFFAOYSA-O
XLogP2.90
TPSA25.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloronaphthalen-1-yl)methylsulfanyl]ethylideneazanium?
The IUPAC name of 1-[(4-chloronaphthalen-1-yl)methylsulfanyl]ethylideneazanium (CID 59002595) is 1-[(4-chloronaphthalen-1-yl)methylsulfanyl]ethylideneazanium.
What is the SMILES notation for 1-[(4-chloronaphthalen-1-yl)methylsulfanyl]ethylideneazanium?
The canonical SMILES for 1-[(4-chloronaphthalen-1-yl)methylsulfanyl]ethylideneazanium is CC(=[NH2+])SCc1ccc(Cl)c2ccccc12.
What is the InChIKey of 1-[(4-chloronaphthalen-1-yl)methylsulfanyl]ethylideneazanium?
The InChIKey is GVPPCSVUHHCDEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12ClNS/c1-9(15)16-8-10-6-7-13(14)12-5-3-2-4-11(10)12/h2-7,15H,8H2,1H3/p+1.
What are the key properties of 1-[(4-chloronaphthalen-1-yl)methylsulfanyl]ethylideneazanium?
1-[(4-chloronaphthalen-1-yl)methylsulfanyl]ethylideneazanium has a molecular weight of 250.77 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloronaphthalen-1-yl)methylsulfanyl]ethylideneazanium is sourced from PubChem (CID 59002595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).