2,4-bis(4-hexadecoxyphenyl)benzenethiol

C50H78O2S — CID 139838134

IUPAC2,4-bis(4-hexadecoxyphenyl)benzenethiol
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2ccc(S)c(-c3ccc(OCCCCCCCCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C50H78O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41-51-47-36-31-44(32-37-47)46-35-40-50(53)49(43-46)45-33-38-48(39-34-45)52-42-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-40,43,53H,3-30,41-42H2,1-2H3
InChIKeyRTXMOHOVDZGRQL-UHFFFAOYSA-N
MW743.24 g/mol
LogP17.03
Rot. Bonds34

About 2,4-bis(4-hexadecoxyphenyl)benzenethiol

2,4-bis(4-hexadecoxyphenyl)benzenethiol (PubChem CID 139838134) has the molecular formula C50H78O2S and a molecular weight of 743.24 g/mol. Its IUPAC name is 2,4-bis(4-hexadecoxyphenyl)benzenethiol.

Molecular Properties

Compound Name2,4-bis(4-hexadecoxyphenyl)benzenethiol
PubChem CID139838134
Molecular FormulaC50H78O2S
Molecular Weight743.24 g/mol
Exact Mass742.57
IUPAC Name2,4-bis(4-hexadecoxyphenyl)benzenethiol
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2ccc(S)c(-c3ccc(OCCCCCCCCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C50H78O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41-51-47-36-31-44(32-37-47)46-35-40-50(53)49(43-46)45-33-38-48(39-34-45)52-42-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-40,43,53H,3-30,41-42H2,1-2H3
InChIKeyRTXMOHOVDZGRQL-UHFFFAOYSA-N
XLogP17.03
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.24
LogP ≤ 517.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
4-(4-hexoxyphenyl)benzenethiol
CID 70387562
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
[2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate
CID 139838133
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1,4-dipentoxybenzene
CID 18314717
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-hexadecoxyphenyl)benzenethiol?
The IUPAC name of 2,4-bis(4-hexadecoxyphenyl)benzenethiol (CID 139838134) is 2,4-bis(4-hexadecoxyphenyl)benzenethiol.
What is the SMILES notation for 2,4-bis(4-hexadecoxyphenyl)benzenethiol?
The canonical SMILES for 2,4-bis(4-hexadecoxyphenyl)benzenethiol is CCCCCCCCCCCCCCCCOc1ccc(-c2ccc(S)c(-c3ccc(OCCCCCCCCCCCCCCCC)cc3)c2)cc1.
What is the InChIKey of 2,4-bis(4-hexadecoxyphenyl)benzenethiol?
The InChIKey is RTXMOHOVDZGRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41-51-47-36-31-44(32-37-47)46-35-40-50(53)49(43-46)45-33-38-48(39-34-45)52-42-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-40,43,53H,3-30,41-42H2,1-2H3.
What are the key properties of 2,4-bis(4-hexadecoxyphenyl)benzenethiol?
2,4-bis(4-hexadecoxyphenyl)benzenethiol has a molecular weight of 743.24 g/mol, XLogP of 17.03, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-hexadecoxyphenyl)benzenethiol is sourced from PubChem (CID 139838134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).