1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol

C50H86O2S2 — CID 101102634

IUPAC1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(S)C(S)c2ccc(OCCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C50H86O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-51-47-39-35-45(36-40-47)49(53)50(54)46-37-41-48(42-38-46)52-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,49-50,53-54H,3-34,43-44H2,1-2H3
InChIKeyLKLHTEYFFBCOEH-UHFFFAOYSA-N
MW783.37 g/mol
LogP17.61
Rot. Bonds39

About 1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol

1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol (PubChem CID 101102634) has the molecular formula C50H86O2S2 and a molecular weight of 783.37 g/mol. Its IUPAC name is 1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol.

Molecular Properties

Compound Name1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol
PubChem CID101102634
Molecular FormulaC50H86O2S2
Molecular Weight783.37 g/mol
Exact Mass782.61
IUPAC Name1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(S)C(S)c2ccc(OCCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C50H86O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-51-47-39-35-45(36-40-47)49(53)50(54)46-37-41-48(42-38-46)52-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,49-50,53-54H,3-34,43-44H2,1-2H3
InChIKeyLKLHTEYFFBCOEH-UHFFFAOYSA-N
XLogP17.61
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.37
LogP ≤ 517.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1,2-bis(4-octoxyphenyl)ethane-1,2-dithiol
CID 101102640
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-dipentoxybenzene
CID 18314717
bis(4-octoxyphenyl)methanol
CID 139262063
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol
CID 139680451

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol?
The IUPAC name of 1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol (CID 101102634) is 1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol.
What is the SMILES notation for 1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol?
The canonical SMILES for 1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol is CCCCCCCCCCCCCCCCCCOc1ccc(C(S)C(S)c2ccc(OCCCCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol?
The InChIKey is LKLHTEYFFBCOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H86O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-51-47-39-35-45(36-40-47)49(53)50(54)46-37-41-48(42-38-46)52-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,49-50,53-54H,3-34,43-44H2,1-2H3.
What are the key properties of 1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol?
1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol has a molecular weight of 783.37 g/mol, XLogP of 17.61, 39 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol is sourced from PubChem (CID 101102634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).