ethane;1-phenylhex-4-yn-3-one;sulfane

C16H26OS — CID 143063569

IUPACethane;1-phenylhex-4-yn-3-one;sulfane
SMILESCC.CC.CC#CC(=O)CCc1ccccc1.S
InChIInChI=1S/C12H12O.2C2H6.H2S/c1-2-6-12(13)10-9-11-7-4-3-5-8-11;2*1-2;/h3-5,7-8H,9-10H2,1H3;2*1-2H3;1H2
InChIKeySNCMXPKZPNFJLC-UHFFFAOYSA-N
MW266.45 g/mol
LogP4.38
Rot. Bonds3

About ethane;1-phenylhex-4-yn-3-one;sulfane

ethane;1-phenylhex-4-yn-3-one;sulfane (PubChem CID 143063569) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is ethane;1-phenylhex-4-yn-3-one;sulfane.

Molecular Properties

Compound Nameethane;1-phenylhex-4-yn-3-one;sulfane
PubChem CID143063569
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Nameethane;1-phenylhex-4-yn-3-one;sulfane
SMILESCC.CC.CC#CC(=O)CCc1ccccc1.S
InChIInChI=1S/C12H12O.2C2H6.H2S/c1-2-6-12(13)10-9-11-7-4-3-5-8-11;2*1-2;/h3-5,7-8H,9-10H2,1H3;2*1-2H3;1H2
InChIKeySNCMXPKZPNFJLC-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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3-[4-(2-phenylethyl)phenyl]propanoic acid
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3-phenylpropanoyl 3-phenylpropanoate
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carbonic acid;3-phenylpropanamide
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methyl 2-(2-phenylethyl)but-2-enoate
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CID 160537429
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
ethane;methane;2-phenylethylbenzene
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1-(5-methylfuran-2-yl)-3-phenylpropan-1-one
CID 71336730

Frequently Asked Questions

What is the IUPAC name of ethane;1-phenylhex-4-yn-3-one;sulfane?
The IUPAC name of ethane;1-phenylhex-4-yn-3-one;sulfane (CID 143063569) is ethane;1-phenylhex-4-yn-3-one;sulfane.
What is the SMILES notation for ethane;1-phenylhex-4-yn-3-one;sulfane?
The canonical SMILES for ethane;1-phenylhex-4-yn-3-one;sulfane is CC.CC.CC#CC(=O)CCc1ccccc1.S.
What is the InChIKey of ethane;1-phenylhex-4-yn-3-one;sulfane?
The InChIKey is SNCMXPKZPNFJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O.2C2H6.H2S/c1-2-6-12(13)10-9-11-7-4-3-5-8-11;2*1-2;/h3-5,7-8H,9-10H2,1H3;2*1-2H3;1H2.
What are the key properties of ethane;1-phenylhex-4-yn-3-one;sulfane?
ethane;1-phenylhex-4-yn-3-one;sulfane has a molecular weight of 266.45 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-phenylhex-4-yn-3-one;sulfane is sourced from PubChem (CID 143063569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).