[2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate

C28H44BrNO2S4 — CID 89128101

IUPAC[2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
SMILESCCCCCCc1cc(C(C)(C)Br)sc1C(C)(C)COC(=O)CCC(C)(C#N)SC(=S)SCCCC
InChIInChI=1S/C28H44BrNO2S4/c1-8-10-12-13-14-21-18-22(27(5,6)29)35-24(21)26(3,4)20-32-23(31)15-16-28(7,19-30)36-25(33)34-17-11-9-2/h18H,8-17,20H2,1-7H3
InChIKeyNQUUUQOJHASKQA-UHFFFAOYSA-N
MW634.84 g/mol
LogP9.94
Rot. Bonds16

About [2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate

[2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate (PubChem CID 89128101) has the molecular formula C28H44BrNO2S4 and a molecular weight of 634.84 g/mol. Its IUPAC name is [2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate.

Molecular Properties

Compound Name[2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
PubChem CID89128101
Molecular FormulaC28H44BrNO2S4
Molecular Weight634.84 g/mol
Exact Mass633.14
IUPAC Name[2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
SMILESCCCCCCc1cc(C(C)(C)Br)sc1C(C)(C)COC(=O)CCC(C)(C#N)SC(=S)SCCCC
InChIInChI=1S/C28H44BrNO2S4/c1-8-10-12-13-14-21-18-22(27(5,6)29)35-24(21)26(3,4)20-32-23(31)15-16-28(7,19-30)36-25(33)34-17-11-9-2/h18H,8-17,20H2,1-7H3
InChIKeyNQUUUQOJHASKQA-UHFFFAOYSA-N
XLogP9.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.84
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

(5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
CID 58338929
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172516712
[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
CID 89351220
2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
CID 144501830
4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172784388
(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 171086940
sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate
CID 175570418
4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide
CID 166529774
4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid
CID 141377710
(2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 124584524

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate?
The IUPAC name of [2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate (CID 89128101) is [2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate.
What is the SMILES notation for [2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate?
The canonical SMILES for [2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate is CCCCCCc1cc(C(C)(C)Br)sc1C(C)(C)COC(=O)CCC(C)(C#N)SC(=S)SCCCC.
What is the InChIKey of [2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate?
The InChIKey is NQUUUQOJHASKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44BrNO2S4/c1-8-10-12-13-14-21-18-22(27(5,6)29)35-24(21)26(3,4)20-32-23(31)15-16-28(7,19-30)36-25(33)34-17-11-9-2/h18H,8-17,20H2,1-7H3.
What are the key properties of [2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate?
[2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate has a molecular weight of 634.84 g/mol, XLogP of 9.94, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate is sourced from PubChem (CID 89128101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).