4-methyl-5-prop-2-ynyldithiane

C8H12S2 — CID 126592984

IUPAC4-methyl-5-prop-2-ynyldithiane
SMILESC#CCC1CSSCC1C
InChIInChI=1S/C8H12S2/c1-3-4-8-6-10-9-5-7(8)2/h1,7-8H,4-6H2,2H3
InChIKeyWLTKEQYJKCSJIN-UHFFFAOYSA-N
MW172.32 g/mol
LogP2.66
Rot. Bonds1

About 4-methyl-5-prop-2-ynyldithiane

4-methyl-5-prop-2-ynyldithiane (PubChem CID 126592984) has the molecular formula C8H12S2 and a molecular weight of 172.32 g/mol. Its IUPAC name is 4-methyl-5-prop-2-ynyldithiane.

Molecular Properties

Compound Name4-methyl-5-prop-2-ynyldithiane
PubChem CID126592984
Molecular FormulaC8H12S2
Molecular Weight172.32 g/mol
Exact Mass172.04
IUPAC Name4-methyl-5-prop-2-ynyldithiane
SMILESC#CCC1CSSCC1C
InChIInChI=1S/C8H12S2/c1-3-4-8-6-10-9-5-7(8)2/h1,7-8H,4-6H2,2H3
InChIKeyWLTKEQYJKCSJIN-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-prop-2-ynyldithiane?
The IUPAC name of 4-methyl-5-prop-2-ynyldithiane (CID 126592984) is 4-methyl-5-prop-2-ynyldithiane.
What is the SMILES notation for 4-methyl-5-prop-2-ynyldithiane?
The canonical SMILES for 4-methyl-5-prop-2-ynyldithiane is C#CCC1CSSCC1C.
What is the InChIKey of 4-methyl-5-prop-2-ynyldithiane?
The InChIKey is WLTKEQYJKCSJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S2/c1-3-4-8-6-10-9-5-7(8)2/h1,7-8H,4-6H2,2H3.
What are the key properties of 4-methyl-5-prop-2-ynyldithiane?
4-methyl-5-prop-2-ynyldithiane has a molecular weight of 172.32 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-prop-2-ynyldithiane is sourced from PubChem (CID 126592984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).