butylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione

C19H26S8 — CID 90255351

IUPACbutylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione
SMILESCCCCSC(=S)SCc1ccc(CSC(=S)SC(=S)SCCCC)cc1
InChIInChI=1S/C19H26S8/c1-3-5-11-23-17(20)25-13-15-7-9-16(10-8-15)14-26-19(22)27-18(21)24-12-6-4-2/h7-10H,3-6,11-14H2,1-2H3
InChIKeyZWYKIJSYOVOUMO-UHFFFAOYSA-N
MW510.95 g/mol
LogP8.81
Rot. Bonds10

About butylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione

butylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione (PubChem CID 90255351) has the molecular formula C19H26S8 and a molecular weight of 510.95 g/mol. Its IUPAC name is butylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione.

Molecular Properties

Compound Namebutylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione
PubChem CID90255351
Molecular FormulaC19H26S8
Molecular Weight510.95 g/mol
Exact Mass509.98
IUPAC Namebutylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione
SMILESCCCCSC(=S)SCc1ccc(CSC(=S)SC(=S)SCCCC)cc1
InChIInChI=1S/C19H26S8/c1-3-5-11-23-17(20)25-13-15-7-9-16(10-8-15)14-26-19(22)27-18(21)24-12-6-4-2/h7-10H,3-6,11-14H2,1-2H3
InChIKeyZWYKIJSYOVOUMO-UHFFFAOYSA-N
XLogP8.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.95
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione?
The IUPAC name of butylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione (CID 90255351) is butylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione.
What is the SMILES notation for butylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione?
The canonical SMILES for butylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione is CCCCSC(=S)SCc1ccc(CSC(=S)SC(=S)SCCCC)cc1.
What is the InChIKey of butylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione?
The InChIKey is ZWYKIJSYOVOUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26S8/c1-3-5-11-23-17(20)25-13-15-7-9-16(10-8-15)14-26-19(22)27-18(21)24-12-6-4-2/h7-10H,3-6,11-14H2,1-2H3.
What are the key properties of butylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione?
butylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione has a molecular weight of 510.95 g/mol, XLogP of 8.81, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione is sourced from PubChem (CID 90255351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).