hex-1-ynylsulfanylbenzene

C12H14S — CID 11063226

IUPAChex-1-ynylsulfanylbenzene
SMILESCCCCC#CSc1ccccc1
InChIInChI=1S/C12H14S/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10H,2-4H2,1H3
InChIKeyCXJGUNCBKWWUPM-UHFFFAOYSA-N
MW190.31 g/mol
LogP3.93
Rot. Bonds3

About hex-1-ynylsulfanylbenzene

hex-1-ynylsulfanylbenzene (PubChem CID 11063226) has the molecular formula C12H14S and a molecular weight of 190.31 g/mol. Its IUPAC name is hex-1-ynylsulfanylbenzene.

Molecular Properties

Compound Namehex-1-ynylsulfanylbenzene
PubChem CID11063226
Molecular FormulaC12H14S
Molecular Weight190.31 g/mol
Exact Mass190.08
IUPAC Namehex-1-ynylsulfanylbenzene
SMILESCCCCC#CSc1ccccc1
InChIInChI=1S/C12H14S/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10H,2-4H2,1H3
InChIKeyCXJGUNCBKWWUPM-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hex-1-ynylsulfanylbenzene?
The IUPAC name of hex-1-ynylsulfanylbenzene (CID 11063226) is hex-1-ynylsulfanylbenzene.
What is the SMILES notation for hex-1-ynylsulfanylbenzene?
The canonical SMILES for hex-1-ynylsulfanylbenzene is CCCCC#CSc1ccccc1.
What is the InChIKey of hex-1-ynylsulfanylbenzene?
The InChIKey is CXJGUNCBKWWUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10H,2-4H2,1H3.
What are the key properties of hex-1-ynylsulfanylbenzene?
hex-1-ynylsulfanylbenzene has a molecular weight of 190.31 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-ynylsulfanylbenzene is sourced from PubChem (CID 11063226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).