1-sulfanylidene-3H-dithiepine

C5H6S3 — CID 70250095

IUPAC1-sulfanylidene-3H-dithiepine
SMILESS=S1C=CC=CCS1
InChIInChI=1S/C5H6S3/c6-8-5-3-1-2-4-7-8/h1-3,5H,4H2
InChIKeyUHMPYBUOLRBOGI-UHFFFAOYSA-N
MW162.30 g/mol
LogP1.80
Rot. Bonds

About 1-sulfanylidene-3H-dithiepine

1-sulfanylidene-3H-dithiepine (PubChem CID 70250095) has the molecular formula C5H6S3 and a molecular weight of 162.30 g/mol. Its IUPAC name is 1-sulfanylidene-3H-dithiepine.

Molecular Properties

Compound Name1-sulfanylidene-3H-dithiepine
PubChem CID70250095
Molecular FormulaC5H6S3
Molecular Weight162.30 g/mol
Exact Mass161.96
IUPAC Name1-sulfanylidene-3H-dithiepine
SMILESS=S1C=CC=CCS1
InChIInChI=1S/C5H6S3/c6-8-5-3-1-2-4-7-8/h1-3,5H,4H2
InChIKeyUHMPYBUOLRBOGI-UHFFFAOYSA-N
XLogP1.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanylidene-3H-dithiepine?
The IUPAC name of 1-sulfanylidene-3H-dithiepine (CID 70250095) is 1-sulfanylidene-3H-dithiepine.
What is the SMILES notation for 1-sulfanylidene-3H-dithiepine?
The canonical SMILES for 1-sulfanylidene-3H-dithiepine is S=S1C=CC=CCS1.
What is the InChIKey of 1-sulfanylidene-3H-dithiepine?
The InChIKey is UHMPYBUOLRBOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6S3/c6-8-5-3-1-2-4-7-8/h1-3,5H,4H2.
What are the key properties of 1-sulfanylidene-3H-dithiepine?
1-sulfanylidene-3H-dithiepine has a molecular weight of 162.30 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylidene-3H-dithiepine is sourced from PubChem (CID 70250095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).