1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene

C29H44S2 — CID 70387626

IUPAC1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
SMILESCCCCCCCCCCCSc1ccc(-c2ccc(SCCCCCC)cc2)cc1
InChIInChI=1S/C29H44S2/c1-3-5-7-9-10-11-12-13-15-25-31-29-22-18-27(19-23-29)26-16-20-28(21-17-26)30-24-14-8-6-4-2/h16-23H,3-15,24-25H2,1-2H3
InChIKeyGDIWHVOEBBWVRM-UHFFFAOYSA-N
MW456.81 g/mol
LogP10.65
Rot. Bonds18

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

1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene (PubChem CID 70387626) has the molecular formula C29H44S2 and a molecular weight of 456.81 g/mol. Its IUPAC name is 1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene.

Molecular Properties

Compound Name1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
PubChem CID70387626
Molecular FormulaC29H44S2
Molecular Weight456.81 g/mol
Exact Mass456.29
IUPAC Name1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
SMILESCCCCCCCCCCCSc1ccc(-c2ccc(SCCCCCC)cc2)cc1
InChIInChI=1S/C29H44S2/c1-3-5-7-9-10-11-12-13-15-25-31-29-22-18-27(19-23-29)26-16-20-28(21-17-26)30-24-14-8-6-4-2/h16-23H,3-15,24-25H2,1-2H3
InChIKeyGDIWHVOEBBWVRM-UHFFFAOYSA-N
XLogP10.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.81
LogP ≤ 510.65
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-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
4-(4-pentylsulfanylphenyl)benzenethiol
CID 70387288
4-(4-pentylsulfanylphenyl)phenol
CID 70386917
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-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene?
The IUPAC name of 1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene (CID 70387626) is 1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene.
What is the SMILES notation for 1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene?
The canonical SMILES for 1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene is CCCCCCCCCCCSc1ccc(-c2ccc(SCCCCCC)cc2)cc1.
What is the InChIKey of 1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene?
The InChIKey is GDIWHVOEBBWVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44S2/c1-3-5-7-9-10-11-12-13-15-25-31-29-22-18-27(19-23-29)26-16-20-28(21-17-26)30-24-14-8-6-4-2/h16-23H,3-15,24-25H2,1-2H3.
What are the key properties of 1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene?
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene has a molecular weight of 456.81 g/mol, XLogP of 10.65, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene is sourced from PubChem (CID 70387626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).