3-methyldithiine

C5H6S2 — CID 23366238

IUPAC3-methyldithiine
SMILESCC1=CC=CSS1
InChIInChI=1S/C5H6S2/c1-5-3-2-4-6-7-5/h2-4H,1H3
InChIKeyAPGABYRIPCRZGC-UHFFFAOYSA-N
MW130.24 g/mol
LogP2.80
Rot. Bonds

About 3-methyldithiine

3-methyldithiine (PubChem CID 23366238) has the molecular formula C5H6S2 and a molecular weight of 130.24 g/mol. Its IUPAC name is 3-methyldithiine.

Molecular Properties

Compound Name3-methyldithiine
PubChem CID23366238
Molecular FormulaC5H6S2
Molecular Weight130.24 g/mol
Exact Mass129.99
IUPAC Name3-methyldithiine
SMILESCC1=CC=CSS1
InChIInChI=1S/C5H6S2/c1-5-3-2-4-6-7-5/h2-4H,1H3
InChIKeyAPGABYRIPCRZGC-UHFFFAOYSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.24
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dithiin
CID 12044565
2H-Thiopyran-2-thione
CID 12617527
3-(But-3-en-1-yn-1-yl)-1,2-dithiine
CID 19769868
4-Dithiane
CID 5235087
Vinyldithiin
CID 10219489
Dithiepine
CID 54546809
Thiopyranthione
CID 70472635
6-methylsulfanyl-2H-thiopyran
CID 67948501
3-Deuterodithiepin
CID 129815367
4]-Dithiine-2-thione
CID 129871295
2H-thiopyran-4-thiol
CID 20149231
1-Methylthiopyran
CID 57091962

Frequently Asked Questions

What is the IUPAC name of 3-methyldithiine?
The IUPAC name of 3-methyldithiine (CID 23366238) is 3-methyldithiine.
What is the SMILES notation for 3-methyldithiine?
The canonical SMILES for 3-methyldithiine is CC1=CC=CSS1.
What is the InChIKey of 3-methyldithiine?
The InChIKey is APGABYRIPCRZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6S2/c1-5-3-2-4-6-7-5/h2-4H,1H3.
What are the key properties of 3-methyldithiine?
3-methyldithiine has a molecular weight of 130.24 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyldithiine is sourced from PubChem (CID 23366238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).