3,4,7,8-tetrahydrodithiocine

C6H10S2 — CID 174117655

IUPAC3,4,7,8-tetrahydrodithiocine
SMILESC1=CCCSSCC1
InChIInChI=1S/C6H10S2/c1-2-4-6-8-7-5-3-1/h1-2H,3-6H2
InChIKeyCMUNVUZOOSUYOE-UHFFFAOYSA-N
MW146.28 g/mol
LogP2.72
Rot. Bonds

About 3,4,7,8-tetrahydrodithiocine

3,4,7,8-tetrahydrodithiocine (PubChem CID 174117655) has the molecular formula C6H10S2 and a molecular weight of 146.28 g/mol. Its IUPAC name is 3,4,7,8-tetrahydrodithiocine.

Molecular Properties

Compound Name3,4,7,8-tetrahydrodithiocine
PubChem CID174117655
Molecular FormulaC6H10S2
Molecular Weight146.28 g/mol
Exact Mass146.02
IUPAC Name3,4,7,8-tetrahydrodithiocine
SMILESC1=CCCSSCC1
InChIInChI=1S/C6H10S2/c1-2-4-6-8-7-5-3-1/h1-2H,3-6H2
InChIKeyCMUNVUZOOSUYOE-UHFFFAOYSA-N
XLogP2.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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cycloocta-1,5-diene;bis(iridium)
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bis(cycloocta-1,5-diene);ruthenium
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cyclododeca-1,5,9-triene;nickel
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bis(cycloocta-1,5-diene);tetrafluoroborate;hydrate
CID 173157446
(5Z)-cycloocta-1,5-diene;palladium(2+);ditetrafluoroborate
CID 173319939
(1E,7E)-cyclododeca-1,7-diene
CID 6477773
(5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride
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Frequently Asked Questions

What is the IUPAC name of 3,4,7,8-tetrahydrodithiocine?
The IUPAC name of 3,4,7,8-tetrahydrodithiocine (CID 174117655) is 3,4,7,8-tetrahydrodithiocine.
What is the SMILES notation for 3,4,7,8-tetrahydrodithiocine?
The canonical SMILES for 3,4,7,8-tetrahydrodithiocine is C1=CCCSSCC1.
What is the InChIKey of 3,4,7,8-tetrahydrodithiocine?
The InChIKey is CMUNVUZOOSUYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S2/c1-2-4-6-8-7-5-3-1/h1-2H,3-6H2.
What are the key properties of 3,4,7,8-tetrahydrodithiocine?
3,4,7,8-tetrahydrodithiocine has a molecular weight of 146.28 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7,8-tetrahydrodithiocine is sourced from PubChem (CID 174117655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).