bis(naphthalen-1-ylmethylsulfanyl)methanethione

C23H18S3 — CID 89023581

IUPACbis(naphthalen-1-ylmethylsulfanyl)methanethione
SMILESS=C(SCc1cccc2ccccc12)SCc1cccc2ccccc12
InChIInChI=1S/C23H18S3/c24-23(25-15-19-11-5-9-17-7-1-3-13-21(17)19)26-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-14H,15-16H2
InChIKeyPJEVOCSJZZTLRT-UHFFFAOYSA-N
MW390.60 g/mol
LogP7.44
Rot. Bonds4

About bis(naphthalen-1-ylmethylsulfanyl)methanethione

bis(naphthalen-1-ylmethylsulfanyl)methanethione (PubChem CID 89023581) has the molecular formula C23H18S3 and a molecular weight of 390.60 g/mol. Its IUPAC name is bis(naphthalen-1-ylmethylsulfanyl)methanethione.

Molecular Properties

Compound Namebis(naphthalen-1-ylmethylsulfanyl)methanethione
PubChem CID89023581
Molecular FormulaC23H18S3
Molecular Weight390.60 g/mol
Exact Mass390.06
IUPAC Namebis(naphthalen-1-ylmethylsulfanyl)methanethione
SMILESS=C(SCc1cccc2ccccc12)SCc1cccc2ccccc12
InChIInChI=1S/C23H18S3/c24-23(25-15-19-11-5-9-17-7-1-3-13-21(17)19)26-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-14H,15-16H2
InChIKeyPJEVOCSJZZTLRT-UHFFFAOYSA-N
XLogP7.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.60
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(naphthalen-1-ylmethylsulfanyl)methanethione?
The IUPAC name of bis(naphthalen-1-ylmethylsulfanyl)methanethione (CID 89023581) is bis(naphthalen-1-ylmethylsulfanyl)methanethione.
What is the SMILES notation for bis(naphthalen-1-ylmethylsulfanyl)methanethione?
The canonical SMILES for bis(naphthalen-1-ylmethylsulfanyl)methanethione is S=C(SCc1cccc2ccccc12)SCc1cccc2ccccc12.
What is the InChIKey of bis(naphthalen-1-ylmethylsulfanyl)methanethione?
The InChIKey is PJEVOCSJZZTLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18S3/c24-23(25-15-19-11-5-9-17-7-1-3-13-21(17)19)26-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-14H,15-16H2.
What are the key properties of bis(naphthalen-1-ylmethylsulfanyl)methanethione?
bis(naphthalen-1-ylmethylsulfanyl)methanethione has a molecular weight of 390.60 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(naphthalen-1-ylmethylsulfanyl)methanethione is sourced from PubChem (CID 89023581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).