3-methyldithiolane

C4H8S2 — CID 525446

IUPAC3-methyldithiolane
SMILESCC1CCSS1
InChIInChI=1S/C4H8S2/c1-4-2-3-5-6-4/h4H,2-3H2,1H3
InChIKeyYGRXDUYBUNBNHK-UHFFFAOYSA-N
MW120.24 g/mol
LogP2.16
Rot. Bonds

About 3-methyldithiolane

3-methyldithiolane (PubChem CID 525446) has the molecular formula C4H8S2 and a molecular weight of 120.24 g/mol. Its IUPAC name is 3-methyldithiolane.

Molecular Properties

Compound Name3-methyldithiolane
PubChem CID525446
Molecular FormulaC4H8S2
Molecular Weight120.24 g/mol
Exact Mass120.01
IUPAC Name3-methyldithiolane
SMILESCC1CCSS1
InChIInChI=1S/C4H8S2/c1-4-2-3-5-6-4/h4H,2-3H2,1H3
InChIKeyYGRXDUYBUNBNHK-UHFFFAOYSA-N
XLogP2.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.24
LogP ≤ 52.16
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 3-methyldithiolane?
The IUPAC name of 3-methyldithiolane (CID 525446) is 3-methyldithiolane.
What is the SMILES notation for 3-methyldithiolane?
The canonical SMILES for 3-methyldithiolane is CC1CCSS1.
What is the InChIKey of 3-methyldithiolane?
The InChIKey is YGRXDUYBUNBNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S2/c1-4-2-3-5-6-4/h4H,2-3H2,1H3.
What are the key properties of 3-methyldithiolane?
3-methyldithiolane has a molecular weight of 120.24 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyldithiolane is sourced from PubChem (CID 525446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).