2,5-bis(prop-2-enylsulfanyl)hex-3-yne

C12H18S2 — CID 10962296

IUPAC2,5-bis(prop-2-enylsulfanyl)hex-3-yne
SMILESC=CCSC(C)C#CC(C)SCC=C
InChIInChI=1S/C12H18S2/c1-5-9-13-11(3)7-8-12(4)14-10-6-2/h5-6,11-12H,1-2,9-10H2,3-4H3
InChIKeyXCBDWNDEAPEYGQ-UHFFFAOYSA-N
MW226.41 g/mol
LogP3.61
Rot. Bonds6

About 2,5-bis(prop-2-enylsulfanyl)hex-3-yne

2,5-bis(prop-2-enylsulfanyl)hex-3-yne (PubChem CID 10962296) has the molecular formula C12H18S2 and a molecular weight of 226.41 g/mol. Its IUPAC name is 2,5-bis(prop-2-enylsulfanyl)hex-3-yne.

Molecular Properties

Compound Name2,5-bis(prop-2-enylsulfanyl)hex-3-yne
PubChem CID10962296
Molecular FormulaC12H18S2
Molecular Weight226.41 g/mol
Exact Mass226.08
IUPAC Name2,5-bis(prop-2-enylsulfanyl)hex-3-yne
SMILESC=CCSC(C)C#CC(C)SCC=C
InChIInChI=1S/C12H18S2/c1-5-9-13-11(3)7-8-12(4)14-10-6-2/h5-6,11-12H,1-2,9-10H2,3-4H3
InChIKeyXCBDWNDEAPEYGQ-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(prop-2-enylsulfanyl)hex-3-yne?
The IUPAC name of 2,5-bis(prop-2-enylsulfanyl)hex-3-yne (CID 10962296) is 2,5-bis(prop-2-enylsulfanyl)hex-3-yne.
What is the SMILES notation for 2,5-bis(prop-2-enylsulfanyl)hex-3-yne?
The canonical SMILES for 2,5-bis(prop-2-enylsulfanyl)hex-3-yne is C=CCSC(C)C#CC(C)SCC=C.
What is the InChIKey of 2,5-bis(prop-2-enylsulfanyl)hex-3-yne?
The InChIKey is XCBDWNDEAPEYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S2/c1-5-9-13-11(3)7-8-12(4)14-10-6-2/h5-6,11-12H,1-2,9-10H2,3-4H3.
What are the key properties of 2,5-bis(prop-2-enylsulfanyl)hex-3-yne?
2,5-bis(prop-2-enylsulfanyl)hex-3-yne has a molecular weight of 226.41 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(prop-2-enylsulfanyl)hex-3-yne is sourced from PubChem (CID 10962296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).