2-but-2-ynylhex-4-yne-1-thiol

C10H14S — CID 88878095

IUPAC2-but-2-ynylhex-4-yne-1-thiol
SMILESCC#CCC(CS)CC#CC
InChIInChI=1S/C10H14S/c1-3-5-7-10(9-11)8-6-4-2/h10-11H,7-9H2,1-2H3
InChIKeyBJOPABXFABLWPG-UHFFFAOYSA-N
MW166.29 g/mol
LogP2.36
Rot. Bonds3

About 2-but-2-ynylhex-4-yne-1-thiol

2-but-2-ynylhex-4-yne-1-thiol (PubChem CID 88878095) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is 2-but-2-ynylhex-4-yne-1-thiol.

Molecular Properties

Compound Name2-but-2-ynylhex-4-yne-1-thiol
PubChem CID88878095
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name2-but-2-ynylhex-4-yne-1-thiol
SMILESCC#CCC(CS)CC#CC
InChIInChI=1S/C10H14S/c1-3-5-7-10(9-11)8-6-4-2/h10-11H,7-9H2,1-2H3
InChIKeyBJOPABXFABLWPG-UHFFFAOYSA-N
XLogP2.36
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynylhex-4-yne-1-thiol?
The IUPAC name of 2-but-2-ynylhex-4-yne-1-thiol (CID 88878095) is 2-but-2-ynylhex-4-yne-1-thiol.
What is the SMILES notation for 2-but-2-ynylhex-4-yne-1-thiol?
The canonical SMILES for 2-but-2-ynylhex-4-yne-1-thiol is CC#CCC(CS)CC#CC.
What is the InChIKey of 2-but-2-ynylhex-4-yne-1-thiol?
The InChIKey is BJOPABXFABLWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S/c1-3-5-7-10(9-11)8-6-4-2/h10-11H,7-9H2,1-2H3.
What are the key properties of 2-but-2-ynylhex-4-yne-1-thiol?
2-but-2-ynylhex-4-yne-1-thiol has a molecular weight of 166.29 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynylhex-4-yne-1-thiol is sourced from PubChem (CID 88878095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).