1-decylsulfanyl-4-(4-pentylphenyl)benzene

C27H40S — CID 70386914

IUPAC1-decylsulfanyl-4-(4-pentylphenyl)benzene
SMILESCCCCCCCCCCSc1ccc(-c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C27H40S/c1-3-5-7-8-9-10-11-13-23-28-27-21-19-26(20-22-27)25-17-15-24(16-18-25)14-12-6-4-2/h15-22H,3-14,23H2,1-2H3
InChIKeyJBIURKWBBJWKNJ-UHFFFAOYSA-N
MW396.68 g/mol
LogP9.32
Rot. Bonds15

About 1-decylsulfanyl-4-(4-pentylphenyl)benzene

1-decylsulfanyl-4-(4-pentylphenyl)benzene (PubChem CID 70386914) has the molecular formula C27H40S and a molecular weight of 396.68 g/mol. Its IUPAC name is 1-decylsulfanyl-4-(4-pentylphenyl)benzene.

Molecular Properties

Compound Name1-decylsulfanyl-4-(4-pentylphenyl)benzene
PubChem CID70386914
Molecular FormulaC27H40S
Molecular Weight396.68 g/mol
Exact Mass396.29
IUPAC Name1-decylsulfanyl-4-(4-pentylphenyl)benzene
SMILESCCCCCCCCCCSc1ccc(-c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C27H40S/c1-3-5-7-8-9-10-11-13-23-28-27-21-19-26(20-22-27)25-17-15-24(16-18-25)14-12-6-4-2/h15-22H,3-14,23H2,1-2H3
InChIKeyJBIURKWBBJWKNJ-UHFFFAOYSA-N
XLogP9.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.68
LogP ≤ 59.32
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

1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 151473865
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene
CID 70387317
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine
CID 54099109
1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 152623562
1-butylsulfanyl-4-propylbenzene
CID 139386547
4-(4-pentylsulfanylphenyl)phenol
CID 70386917
4-(4-pentylsulfanylphenyl)benzenethiol
CID 70387288
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892

Frequently Asked Questions

What is the IUPAC name of 1-decylsulfanyl-4-(4-pentylphenyl)benzene?
The IUPAC name of 1-decylsulfanyl-4-(4-pentylphenyl)benzene (CID 70386914) is 1-decylsulfanyl-4-(4-pentylphenyl)benzene.
What is the SMILES notation for 1-decylsulfanyl-4-(4-pentylphenyl)benzene?
The canonical SMILES for 1-decylsulfanyl-4-(4-pentylphenyl)benzene is CCCCCCCCCCSc1ccc(-c2ccc(CCCCC)cc2)cc1.
What is the InChIKey of 1-decylsulfanyl-4-(4-pentylphenyl)benzene?
The InChIKey is JBIURKWBBJWKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40S/c1-3-5-7-8-9-10-11-13-23-28-27-21-19-26(20-22-27)25-17-15-24(16-18-25)14-12-6-4-2/h15-22H,3-14,23H2,1-2H3.
What are the key properties of 1-decylsulfanyl-4-(4-pentylphenyl)benzene?
1-decylsulfanyl-4-(4-pentylphenyl)benzene has a molecular weight of 396.68 g/mol, XLogP of 9.32, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decylsulfanyl-4-(4-pentylphenyl)benzene is sourced from PubChem (CID 70386914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).