1-octyl-2-phenylsulfanylbenzene

C20H26S — CID 174593627

IUPAC1-octyl-2-phenylsulfanylbenzene
SMILESCCCCCCCCc1ccccc1Sc1ccccc1
InChIInChI=1S/C20H26S/c1-2-3-4-5-6-8-13-18-14-11-12-17-20(18)21-19-15-9-7-10-16-19/h7,9-12,14-17H,2-6,8,13H2,1H3
InChIKeyJYDJBBGVCGFDFL-UHFFFAOYSA-N
MW298.50 g/mol
LogP6.74
Rot. Bonds9

About 1-octyl-2-phenylsulfanylbenzene

1-octyl-2-phenylsulfanylbenzene (PubChem CID 174593627) has the molecular formula C20H26S and a molecular weight of 298.50 g/mol. Its IUPAC name is 1-octyl-2-phenylsulfanylbenzene.

Molecular Properties

Compound Name1-octyl-2-phenylsulfanylbenzene
PubChem CID174593627
Molecular FormulaC20H26S
Molecular Weight298.50 g/mol
Exact Mass298.18
IUPAC Name1-octyl-2-phenylsulfanylbenzene
SMILESCCCCCCCCc1ccccc1Sc1ccccc1
InChIInChI=1S/C20H26S/c1-2-3-4-5-6-8-13-18-14-11-12-17-20(18)21-19-15-9-7-10-16-19/h7,9-12,14-17H,2-6,8,13H2,1H3
InChIKeyJYDJBBGVCGFDFL-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.50
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene
CID 87071455
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1,2-di(undecyl)benzene
CID 3019479
1,2-dihexylbenzene;hydrate
CID 172833093
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
1-ethyl-2-henicosylbenzene
CID 141174443
methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid
CID 174984210

Frequently Asked Questions

What is the IUPAC name of 1-octyl-2-phenylsulfanylbenzene?
The IUPAC name of 1-octyl-2-phenylsulfanylbenzene (CID 174593627) is 1-octyl-2-phenylsulfanylbenzene.
What is the SMILES notation for 1-octyl-2-phenylsulfanylbenzene?
The canonical SMILES for 1-octyl-2-phenylsulfanylbenzene is CCCCCCCCc1ccccc1Sc1ccccc1.
What is the InChIKey of 1-octyl-2-phenylsulfanylbenzene?
The InChIKey is JYDJBBGVCGFDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26S/c1-2-3-4-5-6-8-13-18-14-11-12-17-20(18)21-19-15-9-7-10-16-19/h7,9-12,14-17H,2-6,8,13H2,1H3.
What are the key properties of 1-octyl-2-phenylsulfanylbenzene?
1-octyl-2-phenylsulfanylbenzene has a molecular weight of 298.50 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2-phenylsulfanylbenzene is sourced from PubChem (CID 174593627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).