4-(5-bromo-3-hexylthiophen-2-yl)-4-butylsulfanylcarbothioylsulfanyl-2,2-dimethylbutanenitrile

C21H32BrNS4 — CID 58338908

IUPAC4-(5-bromo-3-hexylthiophen-2-yl)-4-butylsulfanylcarbothioylsulfanyl-2,2-dimethylbutanenitrile
SMILESCCCCCCc1cc(Br)sc1C(CC(C)(C)C#N)SC(=S)SCCCC
InChIInChI=1S/C21H32BrNS4/c1-5-7-9-10-11-16-13-18(22)27-19(16)17(14-21(3,4)15-23)26-20(24)25-12-8-6-2/h13,17H,5-12,14H2,1-4H3
InChIKeyRRTLKIXOKZPFSS-UHFFFAOYSA-N
MW506.67 g/mol
LogP9.17
Rot. Bonds12

About 4-(5-bromo-3-hexylthiophen-2-yl)-4-butylsulfanylcarbothioylsulfanyl-2,2-dimethylbutanenitrile

4-(5-bromo-3-hexylthiophen-2-yl)-4-butylsulfanylcarbothioylsulfanyl-2,2-dimethylbutanenitrile (PubChem CID 58338908) has the molecular formula C21H32BrNS4 and a molecular weight of 506.67 g/mol. Its IUPAC name is 4-(5-bromo-3-hexylthiophen-2-yl)-4-butylsulfanylcarbothioylsulfanyl-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(5-bromo-3-hexylthiophen-2-yl)-4-butylsulfanylcarbothioylsulfanyl-2,2-dimethylbutanenitrile
PubChem CID58338908
Molecular FormulaC21H32BrNS4
Molecular Weight506.67 g/mol
Exact Mass505.06
IUPAC Name4-(5-bromo-3-hexylthiophen-2-yl)-4-butylsulfanylcarbothioylsulfanyl-2,2-dimethylbutanenitrile
SMILESCCCCCCc1cc(Br)sc1C(CC(C)(C)C#N)SC(=S)SCCCC
InChIInChI=1S/C21H32BrNS4/c1-5-7-9-10-11-16-13-18(22)27-19(16)17(14-21(3,4)15-23)26-20(24)25-12-8-6-2/h13,17H,5-12,14H2,1-4H3
InChIKeyRRTLKIXOKZPFSS-UHFFFAOYSA-N
XLogP9.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(5-bromo-3-hexylthiophen-2-yl)-4-butylsulfanylcarbothioylsulfanyl-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(5-bromo-3-hexylthiophen-2-yl)-4-butylsulfanylcarbothioylsulfanyl-2,2-dimethylbutanenitrile (CID 58338908) is 4-(5-bromo-3-hexylthiophen-2-yl)-4-butylsulfanylcarbothioylsulfanyl-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(5-bromo-3-hexylthiophen-2-yl)-4-butylsulfanylcarbothioylsulfanyl-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(5-bromo-3-hexylthiophen-2-yl)-4-butylsulfanylcarbothioylsulfanyl-2,2-dimethylbutanenitrile is CCCCCCc1cc(Br)sc1C(CC(C)(C)C#N)SC(=S)SCCCC.
What is the InChIKey of 4-(5-bromo-3-hexylthiophen-2-yl)-4-butylsulfanylcarbothioylsulfanyl-2,2-dimethylbutanenitrile?
The InChIKey is RRTLKIXOKZPFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrNS4/c1-5-7-9-10-11-16-13-18(22)27-19(16)17(14-21(3,4)15-23)26-20(24)25-12-8-6-2/h13,17H,5-12,14H2,1-4H3.
What are the key properties of 4-(5-bromo-3-hexylthiophen-2-yl)-4-butylsulfanylcarbothioylsulfanyl-2,2-dimethylbutanenitrile?
4-(5-bromo-3-hexylthiophen-2-yl)-4-butylsulfanylcarbothioylsulfanyl-2,2-dimethylbutanenitrile has a molecular weight of 506.67 g/mol, XLogP of 9.17, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-hexylthiophen-2-yl)-4-butylsulfanylcarbothioylsulfanyl-2,2-dimethylbutanenitrile is sourced from PubChem (CID 58338908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).