1-octyl-4-phenylsulfanylbenzene;phenylmethanol

C27H34OS — CID 143504950

IUPAC1-octyl-4-phenylsulfanylbenzene;phenylmethanol
SMILESCCCCCCCCc1ccc(Sc2ccccc2)cc1.OCc1ccccc1
InChIInChI=1S/C20H26S.C7H8O/c1-2-3-4-5-6-8-11-18-14-16-20(17-15-18)21-19-12-9-7-10-13-19;8-6-7-4-2-1-3-5-7/h7,9-10,12-17H,2-6,8,11H2,1H3;1-5,8H,6H2
InChIKeyQPQUHNCOLDIZSG-UHFFFAOYSA-N
MW406.64 g/mol
LogP7.92
Rot. Bonds10

About 1-octyl-4-phenylsulfanylbenzene;phenylmethanol

1-octyl-4-phenylsulfanylbenzene;phenylmethanol (PubChem CID 143504950) has the molecular formula C27H34OS and a molecular weight of 406.64 g/mol. Its IUPAC name is 1-octyl-4-phenylsulfanylbenzene;phenylmethanol.

Molecular Properties

Compound Name1-octyl-4-phenylsulfanylbenzene;phenylmethanol
PubChem CID143504950
Molecular FormulaC27H34OS
Molecular Weight406.64 g/mol
Exact Mass406.23
IUPAC Name1-octyl-4-phenylsulfanylbenzene;phenylmethanol
SMILESCCCCCCCCc1ccc(Sc2ccccc2)cc1.OCc1ccccc1
InChIInChI=1S/C20H26S.C7H8O/c1-2-3-4-5-6-8-11-18-14-16-20(17-15-18)21-19-12-9-7-10-13-19;8-6-7-4-2-1-3-5-7/h7,9-10,12-17H,2-6,8,11H2,1H3;1-5,8H,6H2
InChIKeyQPQUHNCOLDIZSG-UHFFFAOYSA-N
XLogP7.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexylbenzene;hydrogen peroxide
CID 90001206
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
3-(4-dodecylphenyl)sulfanylphenol
CID 19594225
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
CID 70103153
CID 70103153

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-phenylsulfanylbenzene;phenylmethanol?
The IUPAC name of 1-octyl-4-phenylsulfanylbenzene;phenylmethanol (CID 143504950) is 1-octyl-4-phenylsulfanylbenzene;phenylmethanol.
What is the SMILES notation for 1-octyl-4-phenylsulfanylbenzene;phenylmethanol?
The canonical SMILES for 1-octyl-4-phenylsulfanylbenzene;phenylmethanol is CCCCCCCCc1ccc(Sc2ccccc2)cc1.OCc1ccccc1.
What is the InChIKey of 1-octyl-4-phenylsulfanylbenzene;phenylmethanol?
The InChIKey is QPQUHNCOLDIZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26S.C7H8O/c1-2-3-4-5-6-8-11-18-14-16-20(17-15-18)21-19-12-9-7-10-13-19;8-6-7-4-2-1-3-5-7/h7,9-10,12-17H,2-6,8,11H2,1H3;1-5,8H,6H2.
What are the key properties of 1-octyl-4-phenylsulfanylbenzene;phenylmethanol?
1-octyl-4-phenylsulfanylbenzene;phenylmethanol has a molecular weight of 406.64 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-phenylsulfanylbenzene;phenylmethanol is sourced from PubChem (CID 143504950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).