1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene

C29H44OS — CID 70387892

IUPAC1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
SMILESCCCCCCCCCCCCSc1ccc(-c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C29H44OS/c1-3-5-7-8-9-10-11-12-13-15-25-31-29-22-18-27(19-23-29)26-16-20-28(21-17-26)30-24-14-6-4-2/h16-23H,3-15,24-25H2,1-2H3
InChIKeyJBKVIHNEUSMMID-UHFFFAOYSA-N
MW440.74 g/mol
LogP9.94
Rot. Bonds18

About 1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene

1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene (PubChem CID 70387892) has the molecular formula C29H44OS and a molecular weight of 440.74 g/mol. Its IUPAC name is 1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene.

Molecular Properties

Compound Name1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
PubChem CID70387892
Molecular FormulaC29H44OS
Molecular Weight440.74 g/mol
Exact Mass440.31
IUPAC Name1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
SMILESCCCCCCCCCCCCSc1ccc(-c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C29H44OS/c1-3-5-7-8-9-10-11-12-13-15-25-31-29-22-18-27(19-23-29)26-16-20-28(21-17-26)30-24-14-6-4-2/h16-23H,3-15,24-25H2,1-2H3
InChIKeyJBKVIHNEUSMMID-UHFFFAOYSA-N
XLogP9.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.74
LogP ≤ 59.94
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-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
CID 14401073
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
N,N-dimethyl-2-(4-pentylsulfanylphenoxy)ethanamine
CID 122580335
octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate
CID 70386865
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate
CID 88626072

Frequently Asked Questions

What is the IUPAC name of 1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene?
The IUPAC name of 1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene (CID 70387892) is 1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene.
What is the SMILES notation for 1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene?
The canonical SMILES for 1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene is CCCCCCCCCCCCSc1ccc(-c2ccc(OCCCCC)cc2)cc1.
What is the InChIKey of 1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene?
The InChIKey is JBKVIHNEUSMMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44OS/c1-3-5-7-8-9-10-11-12-13-15-25-31-29-22-18-27(19-23-29)26-16-20-28(21-17-26)30-24-14-6-4-2/h16-23H,3-15,24-25H2,1-2H3.
What are the key properties of 1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene?
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene has a molecular weight of 440.74 g/mol, XLogP of 9.94, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene is sourced from PubChem (CID 70387892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).