1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene

C25H36S2 — CID 70387966

IUPAC1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
SMILESCCCCCCCCCCCSc1ccc(-c2ccc(SCC)cc2)cc1
InChIInChI=1S/C25H36S2/c1-3-5-6-7-8-9-10-11-12-21-27-25-19-15-23(16-20-25)22-13-17-24(18-14-22)26-4-2/h13-20H,3-12,21H2,1-2H3
InChIKeyBVTPKDYPAOLCFX-UHFFFAOYSA-N
MW400.70 g/mol
LogP9.09
Rot. Bonds14

About 1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene

1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene (PubChem CID 70387966) has the molecular formula C25H36S2 and a molecular weight of 400.70 g/mol. Its IUPAC name is 1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene.

Molecular Properties

Compound Name1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
PubChem CID70387966
Molecular FormulaC25H36S2
Molecular Weight400.70 g/mol
Exact Mass400.23
IUPAC Name1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
SMILESCCCCCCCCCCCSc1ccc(-c2ccc(SCC)cc2)cc1
InChIInChI=1S/C25H36S2/c1-3-5-6-7-8-9-10-11-12-21-27-25-19-15-23(16-20-25)22-13-17-24(18-14-22)26-4-2/h13-20H,3-12,21H2,1-2H3
InChIKeyBVTPKDYPAOLCFX-UHFFFAOYSA-N
XLogP9.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.70
LogP ≤ 59.09
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-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
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-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene
CID 70387317
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
2-(4-undecylsulfanylphenyl)pyrimidine
CID 177480129

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene?
The IUPAC name of 1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene (CID 70387966) is 1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene.
What is the SMILES notation for 1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene?
The canonical SMILES for 1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene is CCCCCCCCCCCSc1ccc(-c2ccc(SCC)cc2)cc1.
What is the InChIKey of 1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene?
The InChIKey is BVTPKDYPAOLCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36S2/c1-3-5-6-7-8-9-10-11-12-21-27-25-19-15-23(16-20-25)22-13-17-24(18-14-22)26-4-2/h13-20H,3-12,21H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene?
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene has a molecular weight of 400.70 g/mol, XLogP of 9.09, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene is sourced from PubChem (CID 70387966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).