[4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid

C26H42O2S4 — CID 57278967

IUPAC[4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid
SMILESCCCCCCCCOC(=S)SCc1ccc(CSC(=O)S)cc1CCCCCCCC
InChIInChI=1S/C26H42O2S4/c1-3-5-7-9-11-13-15-23-19-22(20-31-25(27)29)16-17-24(23)21-32-26(30)28-18-14-12-10-8-6-4-2/h16-17,19H,3-15,18,20-21H2,1-2H3,(H,27,29)
InChIKeyAEFPBUUHCZPEEV-UHFFFAOYSA-N
MW514.89 g/mol
LogP9.77
Rot. Bonds18

About [4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid

[4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid (PubChem CID 57278967) has the molecular formula C26H42O2S4 and a molecular weight of 514.89 g/mol. Its IUPAC name is [4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid.

Molecular Properties

Compound Name[4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid
PubChem CID57278967
Molecular FormulaC26H42O2S4
Molecular Weight514.89 g/mol
Exact Mass514.21
IUPAC Name[4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid
SMILESCCCCCCCCOC(=S)SCc1ccc(CSC(=O)S)cc1CCCCCCCC
InChIInChI=1S/C26H42O2S4/c1-3-5-7-9-11-13-15-23-19-22(20-31-25(27)29)16-17-24(23)21-32-26(30)28-18-14-12-10-8-6-4-2/h16-17,19H,3-15,18,20-21H2,1-2H3,(H,27,29)
InChIKeyAEFPBUUHCZPEEV-UHFFFAOYSA-N
XLogP9.77
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.89
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid?
The IUPAC name of [4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid (CID 57278967) is [4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid.
What is the SMILES notation for [4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid?
The canonical SMILES for [4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid is CCCCCCCCOC(=S)SCc1ccc(CSC(=O)S)cc1CCCCCCCC.
What is the InChIKey of [4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid?
The InChIKey is AEFPBUUHCZPEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2S4/c1-3-5-7-9-11-13-15-23-19-22(20-31-25(27)29)16-17-24(23)21-32-26(30)28-18-14-12-10-8-6-4-2/h16-17,19H,3-15,18,20-21H2,1-2H3,(H,27,29).
What are the key properties of [4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid?
[4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid has a molecular weight of 514.89 g/mol, XLogP of 9.77, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid is sourced from PubChem (CID 57278967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).