1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene

C31H40S2 — CID 70387317

IUPAC1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene
SMILESCCCCCCCCCCSc1ccc(-c2ccc(SCc3ccc(CC)cc3)cc2)cc1
InChIInChI=1S/C31H40S2/c1-3-5-6-7-8-9-10-11-24-32-30-20-16-28(17-21-30)29-18-22-31(23-19-29)33-25-27-14-12-26(4-2)13-15-27/h12-23H,3-11,24-25H2,1-2H3
InChIKeyCEJMLHOQIYZIBF-UHFFFAOYSA-N
MW476.80 g/mol
LogP10.44
Rot. Bonds15

About 1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene

1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene (PubChem CID 70387317) has the molecular formula C31H40S2 and a molecular weight of 476.80 g/mol. Its IUPAC name is 1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene.

Molecular Properties

Compound Name1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene
PubChem CID70387317
Molecular FormulaC31H40S2
Molecular Weight476.80 g/mol
Exact Mass476.26
IUPAC Name1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene
SMILESCCCCCCCCCCSc1ccc(-c2ccc(SCc3ccc(CC)cc3)cc2)cc1
InChIInChI=1S/C31H40S2/c1-3-5-6-7-8-9-10-11-24-32-30-20-16-28(17-21-30)29-18-22-31(23-19-29)33-25-27-14-12-26(4-2)13-15-27/h12-23H,3-11,24-25H2,1-2H3
InChIKeyCEJMLHOQIYZIBF-UHFFFAOYSA-N
XLogP10.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
4-(4-pentylsulfanylphenyl)phenol
CID 70386917
4-(4-pentylsulfanylphenyl)benzenethiol
CID 70387288
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate
CID 173395530
1,4-diethylbenzene;heptane
CID 175370860

Frequently Asked Questions

What is the IUPAC name of 1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene?
The IUPAC name of 1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene (CID 70387317) is 1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene.
What is the SMILES notation for 1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene?
The canonical SMILES for 1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene is CCCCCCCCCCSc1ccc(-c2ccc(SCc3ccc(CC)cc3)cc2)cc1.
What is the InChIKey of 1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene?
The InChIKey is CEJMLHOQIYZIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40S2/c1-3-5-6-7-8-9-10-11-24-32-30-20-16-28(17-21-30)29-18-22-31(23-19-29)33-25-27-14-12-26(4-2)13-15-27/h12-23H,3-11,24-25H2,1-2H3.
What are the key properties of 1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene?
1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene has a molecular weight of 476.80 g/mol, XLogP of 10.44, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene is sourced from PubChem (CID 70387317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).