4-(5-bromo-3-hexylthiophen-2-yl)-6-butylsulfanylcarbothioylsulfanyl-2,2-dimethyl-6-phenylhexanenitrile

C29H40BrNS4 — CID 58338918

IUPAC4-(5-bromo-3-hexylthiophen-2-yl)-6-butylsulfanylcarbothioylsulfanyl-2,2-dimethyl-6-phenylhexanenitrile
SMILESCCCCCCc1cc(Br)sc1C(CC(SC(=S)SCCCC)c1ccccc1)CC(C)(C)C#N
InChIInChI=1S/C29H40BrNS4/c1-5-7-9-11-16-23-19-26(30)35-27(23)24(20-29(3,4)21-31)18-25(22-14-12-10-13-15-22)34-28(32)33-17-8-6-2/h10,12-15,19,24-25H,5-9,11,16-18,20H2,1-4H3
InChIKeyXZEBOSPLBMFSKY-UHFFFAOYSA-N
MW610.82 g/mol
LogP11.34
Rot. Bonds15

About 4-(5-bromo-3-hexylthiophen-2-yl)-6-butylsulfanylcarbothioylsulfanyl-2,2-dimethyl-6-phenylhexanenitrile

4-(5-bromo-3-hexylthiophen-2-yl)-6-butylsulfanylcarbothioylsulfanyl-2,2-dimethyl-6-phenylhexanenitrile (PubChem CID 58338918) has the molecular formula C29H40BrNS4 and a molecular weight of 610.82 g/mol. Its IUPAC name is 4-(5-bromo-3-hexylthiophen-2-yl)-6-butylsulfanylcarbothioylsulfanyl-2,2-dimethyl-6-phenylhexanenitrile.

Molecular Properties

Compound Name4-(5-bromo-3-hexylthiophen-2-yl)-6-butylsulfanylcarbothioylsulfanyl-2,2-dimethyl-6-phenylhexanenitrile
PubChem CID58338918
Molecular FormulaC29H40BrNS4
Molecular Weight610.82 g/mol
Exact Mass609.12
IUPAC Name4-(5-bromo-3-hexylthiophen-2-yl)-6-butylsulfanylcarbothioylsulfanyl-2,2-dimethyl-6-phenylhexanenitrile
SMILESCCCCCCc1cc(Br)sc1C(CC(SC(=S)SCCCC)c1ccccc1)CC(C)(C)C#N
InChIInChI=1S/C29H40BrNS4/c1-5-7-9-11-16-23-19-26(30)35-27(23)24(20-29(3,4)21-31)18-25(22-14-12-10-13-15-22)34-28(32)33-17-8-6-2/h10,12-15,19,24-25H,5-9,11,16-18,20H2,1-4H3
InChIKeyXZEBOSPLBMFSKY-UHFFFAOYSA-N
XLogP11.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.82
LogP ≤ 511.34
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)-6-butylsulfanylcarbothioylsulfanyl-2,2-dimethyl-6-phenylhexanenitrile?
The IUPAC name of 4-(5-bromo-3-hexylthiophen-2-yl)-6-butylsulfanylcarbothioylsulfanyl-2,2-dimethyl-6-phenylhexanenitrile (CID 58338918) is 4-(5-bromo-3-hexylthiophen-2-yl)-6-butylsulfanylcarbothioylsulfanyl-2,2-dimethyl-6-phenylhexanenitrile.
What is the SMILES notation for 4-(5-bromo-3-hexylthiophen-2-yl)-6-butylsulfanylcarbothioylsulfanyl-2,2-dimethyl-6-phenylhexanenitrile?
The canonical SMILES for 4-(5-bromo-3-hexylthiophen-2-yl)-6-butylsulfanylcarbothioylsulfanyl-2,2-dimethyl-6-phenylhexanenitrile is CCCCCCc1cc(Br)sc1C(CC(SC(=S)SCCCC)c1ccccc1)CC(C)(C)C#N.
What is the InChIKey of 4-(5-bromo-3-hexylthiophen-2-yl)-6-butylsulfanylcarbothioylsulfanyl-2,2-dimethyl-6-phenylhexanenitrile?
The InChIKey is XZEBOSPLBMFSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40BrNS4/c1-5-7-9-11-16-23-19-26(30)35-27(23)24(20-29(3,4)21-31)18-25(22-14-12-10-13-15-22)34-28(32)33-17-8-6-2/h10,12-15,19,24-25H,5-9,11,16-18,20H2,1-4H3.
What are the key properties of 4-(5-bromo-3-hexylthiophen-2-yl)-6-butylsulfanylcarbothioylsulfanyl-2,2-dimethyl-6-phenylhexanenitrile?
4-(5-bromo-3-hexylthiophen-2-yl)-6-butylsulfanylcarbothioylsulfanyl-2,2-dimethyl-6-phenylhexanenitrile has a molecular weight of 610.82 g/mol, XLogP of 11.34, 15 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)-6-butylsulfanylcarbothioylsulfanyl-2,2-dimethyl-6-phenylhexanenitrile is sourced from PubChem (CID 58338918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).