2-hexylbenzenethiol;2-hydroxy-1,2-diphenylethanone

C26H30O2S — CID 70611989

IUPAC2-hexylbenzenethiol;2-hydroxy-1,2-diphenylethanone
SMILESCCCCCCc1ccccc1S.O=C(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C14H12O2.C12H18S/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-2-3-4-5-8-11-9-6-7-10-12(11)13/h1-10,13,15H;6-7,9-10,13H,2-5,8H2,1H3
InChIKeyVNJRHGRWPKJVEJ-UHFFFAOYSA-N
MW406.59 g/mol
LogP6.70
Rot. Bonds8

About 2-hexylbenzenethiol;2-hydroxy-1,2-diphenylethanone

2-hexylbenzenethiol;2-hydroxy-1,2-diphenylethanone (PubChem CID 70611989) has the molecular formula C26H30O2S and a molecular weight of 406.59 g/mol. Its IUPAC name is 2-hexylbenzenethiol;2-hydroxy-1,2-diphenylethanone.

Molecular Properties

Compound Name2-hexylbenzenethiol;2-hydroxy-1,2-diphenylethanone
PubChem CID70611989
Molecular FormulaC26H30O2S
Molecular Weight406.59 g/mol
Exact Mass406.20
IUPAC Name2-hexylbenzenethiol;2-hydroxy-1,2-diphenylethanone
SMILESCCCCCCc1ccccc1S.O=C(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C14H12O2.C12H18S/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-2-3-4-5-8-11-9-6-7-10-12(11)13/h1-10,13,15H;6-7,9-10,13H,2-5,8H2,1H3
InChIKeyVNJRHGRWPKJVEJ-UHFFFAOYSA-N
XLogP6.70
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1,2-diphenylethanone;nonan-5-one
CID 69310835
hexyl carbamate;2-hydroxy-1,2-diphenylethanone
CID 138541446
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CID 157232033
2-hydroxy-1,2-diphenylethanone;2-hydroxy-2-phenyl-1-(2-propylphenyl)ethanone
CID 159551981
2-hydroxy-1,2-diphenylethanone;propanoic acid
CID 159329247
2-hydroxy-1,2-diphenylethanone
CID 159399559
carbonic acid;1,2-dioctylbenzene
CID 174715227
carbonic acid;1,2-dihexylbenzene
CID 174444225
2-hydroxy-1,2-diphenylethanone;1-phenylpropan-1-one
CID 174848942
deuterium monohydride;2-hydroxy-1,2-diphenylethanone
CID 158356694
2-butylbenzenethiol;trihydrofluoride
CID 173024842
formaldehyde;bis(2-hydroxy-1,2-diphenylethanone)
CID 174440021

Frequently Asked Questions

What is the IUPAC name of 2-hexylbenzenethiol;2-hydroxy-1,2-diphenylethanone?
The IUPAC name of 2-hexylbenzenethiol;2-hydroxy-1,2-diphenylethanone (CID 70611989) is 2-hexylbenzenethiol;2-hydroxy-1,2-diphenylethanone.
What is the SMILES notation for 2-hexylbenzenethiol;2-hydroxy-1,2-diphenylethanone?
The canonical SMILES for 2-hexylbenzenethiol;2-hydroxy-1,2-diphenylethanone is CCCCCCc1ccccc1S.O=C(c1ccccc1)C(O)c1ccccc1.
What is the InChIKey of 2-hexylbenzenethiol;2-hydroxy-1,2-diphenylethanone?
The InChIKey is VNJRHGRWPKJVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C12H18S/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-2-3-4-5-8-11-9-6-7-10-12(11)13/h1-10,13,15H;6-7,9-10,13H,2-5,8H2,1H3.
What are the key properties of 2-hexylbenzenethiol;2-hydroxy-1,2-diphenylethanone?
2-hexylbenzenethiol;2-hydroxy-1,2-diphenylethanone has a molecular weight of 406.59 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylbenzenethiol;2-hydroxy-1,2-diphenylethanone is sourced from PubChem (CID 70611989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).