18-chlorooctadecylsulfanyl(pentylsulfanyl)methanethione

C24H47ClS3 — CID 159261145

IUPAC18-chlorooctadecylsulfanyl(pentylsulfanyl)methanethione
SMILESCCCCCSC(=S)SCCCCCCCCCCCCCCCCCCCl
InChIInChI=1S/C24H47ClS3/c1-2-3-19-22-27-24(26)28-23-20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-25/h2-23H2,1H3
InChIKeyKWNGKBIHCRQRGK-UHFFFAOYSA-N
MW467.29 g/mol
LogP10.41
Rot. Bonds22

About 18-chlorooctadecylsulfanyl(pentylsulfanyl)methanethione

18-chlorooctadecylsulfanyl(pentylsulfanyl)methanethione (PubChem CID 159261145) has the molecular formula C24H47ClS3 and a molecular weight of 467.29 g/mol. Its IUPAC name is 18-chlorooctadecylsulfanyl(pentylsulfanyl)methanethione.

Molecular Properties

Compound Name18-chlorooctadecylsulfanyl(pentylsulfanyl)methanethione
PubChem CID159261145
Molecular FormulaC24H47ClS3
Molecular Weight467.29 g/mol
Exact Mass466.25
IUPAC Name18-chlorooctadecylsulfanyl(pentylsulfanyl)methanethione
SMILESCCCCCSC(=S)SCCCCCCCCCCCCCCCCCCCl
InChIInChI=1S/C24H47ClS3/c1-2-3-19-22-27-24(26)28-23-20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-25/h2-23H2,1H3
InChIKeyKWNGKBIHCRQRGK-UHFFFAOYSA-N
XLogP10.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.29
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 18-chlorooctadecylsulfanyl(pentylsulfanyl)methanethione?
The IUPAC name of 18-chlorooctadecylsulfanyl(pentylsulfanyl)methanethione (CID 159261145) is 18-chlorooctadecylsulfanyl(pentylsulfanyl)methanethione.
What is the SMILES notation for 18-chlorooctadecylsulfanyl(pentylsulfanyl)methanethione?
The canonical SMILES for 18-chlorooctadecylsulfanyl(pentylsulfanyl)methanethione is CCCCCSC(=S)SCCCCCCCCCCCCCCCCCCCl.
What is the InChIKey of 18-chlorooctadecylsulfanyl(pentylsulfanyl)methanethione?
The InChIKey is KWNGKBIHCRQRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47ClS3/c1-2-3-19-22-27-24(26)28-23-20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-25/h2-23H2,1H3.
What are the key properties of 18-chlorooctadecylsulfanyl(pentylsulfanyl)methanethione?
18-chlorooctadecylsulfanyl(pentylsulfanyl)methanethione has a molecular weight of 467.29 g/mol, XLogP of 10.41, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-chlorooctadecylsulfanyl(pentylsulfanyl)methanethione is sourced from PubChem (CID 159261145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).