4-but-3-ynyl-5-methyldithiane

C9H14S2 — CID 134173277

IUPAC4-but-3-ynyl-5-methyldithiane
SMILESC#CCCC1CSSCC1C
InChIInChI=1S/C9H14S2/c1-3-4-5-9-7-11-10-6-8(9)2/h1,8-9H,4-7H2,2H3
InChIKeyPQMDHBOLUYUKOE-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.05
Rot. Bonds2

About 4-but-3-ynyl-5-methyldithiane

4-but-3-ynyl-5-methyldithiane (PubChem CID 134173277) has the molecular formula C9H14S2 and a molecular weight of 186.34 g/mol. Its IUPAC name is 4-but-3-ynyl-5-methyldithiane.

Molecular Properties

Compound Name4-but-3-ynyl-5-methyldithiane
PubChem CID134173277
Molecular FormulaC9H14S2
Molecular Weight186.34 g/mol
Exact Mass186.05
IUPAC Name4-but-3-ynyl-5-methyldithiane
SMILESC#CCCC1CSSCC1C
InChIInChI=1S/C9H14S2/c1-3-4-5-9-7-11-10-6-8(9)2/h1,8-9H,4-7H2,2H3
InChIKeyPQMDHBOLUYUKOE-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.05
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-but-3-ynyl-5-methyldithiane?
The IUPAC name of 4-but-3-ynyl-5-methyldithiane (CID 134173277) is 4-but-3-ynyl-5-methyldithiane.
What is the SMILES notation for 4-but-3-ynyl-5-methyldithiane?
The canonical SMILES for 4-but-3-ynyl-5-methyldithiane is C#CCCC1CSSCC1C.
What is the InChIKey of 4-but-3-ynyl-5-methyldithiane?
The InChIKey is PQMDHBOLUYUKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S2/c1-3-4-5-9-7-11-10-6-8(9)2/h1,8-9H,4-7H2,2H3.
What are the key properties of 4-but-3-ynyl-5-methyldithiane?
4-but-3-ynyl-5-methyldithiane has a molecular weight of 186.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynyl-5-methyldithiane is sourced from PubChem (CID 134173277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).