O-naphthalen-1-yl methylsulfanylmethanethioate

C12H10OS2 — CID 58882717

IUPACO-naphthalen-1-yl methylsulfanylmethanethioate
SMILESCSC(=S)Oc1cccc2ccccc12
InChIInChI=1S/C12H10OS2/c1-15-12(14)13-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3
InChIKeyPZZZIFRDJPESTJ-UHFFFAOYSA-N
MW234.35 g/mol
LogP3.87
Rot. Bonds1

About O-naphthalen-1-yl methylsulfanylmethanethioate

O-naphthalen-1-yl methylsulfanylmethanethioate (PubChem CID 58882717) has the molecular formula C12H10OS2 and a molecular weight of 234.35 g/mol. Its IUPAC name is O-naphthalen-1-yl methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-naphthalen-1-yl methylsulfanylmethanethioate
PubChem CID58882717
Molecular FormulaC12H10OS2
Molecular Weight234.35 g/mol
Exact Mass234.02
IUPAC NameO-naphthalen-1-yl methylsulfanylmethanethioate
SMILESCSC(=S)Oc1cccc2ccccc12
InChIInChI=1S/C12H10OS2/c1-15-12(14)13-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3
InChIKeyPZZZIFRDJPESTJ-UHFFFAOYSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 53.87
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 O-naphthalen-1-yl methylsulfanylmethanethioate?
The IUPAC name of O-naphthalen-1-yl methylsulfanylmethanethioate (CID 58882717) is O-naphthalen-1-yl methylsulfanylmethanethioate.
What is the SMILES notation for O-naphthalen-1-yl methylsulfanylmethanethioate?
The canonical SMILES for O-naphthalen-1-yl methylsulfanylmethanethioate is CSC(=S)Oc1cccc2ccccc12.
What is the InChIKey of O-naphthalen-1-yl methylsulfanylmethanethioate?
The InChIKey is PZZZIFRDJPESTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10OS2/c1-15-12(14)13-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3.
What are the key properties of O-naphthalen-1-yl methylsulfanylmethanethioate?
O-naphthalen-1-yl methylsulfanylmethanethioate has a molecular weight of 234.35 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-naphthalen-1-yl methylsulfanylmethanethioate is sourced from PubChem (CID 58882717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).