(5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate

C22H32BrNO2S4 — CID 58338929

IUPAC(5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
SMILESCCCCCCc1cc(Br)sc1COC(=O)CCC(C)(C#N)SC(=S)SCCCC
InChIInChI=1S/C22H32BrNO2S4/c1-4-6-8-9-10-17-14-19(23)29-18(17)15-26-20(25)11-12-22(3,16-24)30-21(27)28-13-7-5-2/h14H,4-13,15H2,1-3H3
InChIKeyDPPREQFNFYONNB-UHFFFAOYSA-N
MW550.68 g/mol
LogP8.29
Rot. Bonds14

About (5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate

(5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate (PubChem CID 58338929) has the molecular formula C22H32BrNO2S4 and a molecular weight of 550.68 g/mol. Its IUPAC name is (5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate.

Molecular Properties

Compound Name(5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
PubChem CID58338929
Molecular FormulaC22H32BrNO2S4
Molecular Weight550.68 g/mol
Exact Mass549.05
IUPAC Name(5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
SMILESCCCCCCc1cc(Br)sc1COC(=O)CCC(C)(C#N)SC(=S)SCCCC
InChIInChI=1S/C22H32BrNO2S4/c1-4-6-8-9-10-17-14-19(23)29-18(17)15-26-20(25)11-12-22(3,16-24)30-21(27)28-13-7-5-2/h14H,4-13,15H2,1-3H3
InChIKeyDPPREQFNFYONNB-UHFFFAOYSA-N
XLogP8.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
CID 89128101
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
pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 132519979
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 (5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate?
The IUPAC name of (5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate (CID 58338929) is (5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate.
What is the SMILES notation for (5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate?
The canonical SMILES for (5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate is CCCCCCc1cc(Br)sc1COC(=O)CCC(C)(C#N)SC(=S)SCCCC.
What is the InChIKey of (5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate?
The InChIKey is DPPREQFNFYONNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrNO2S4/c1-4-6-8-9-10-17-14-19(23)29-18(17)15-26-20(25)11-12-22(3,16-24)30-21(27)28-13-7-5-2/h14H,4-13,15H2,1-3H3.
What are the key properties of (5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate?
(5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate has a molecular weight of 550.68 g/mol, XLogP of 8.29, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate is sourced from PubChem (CID 58338929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).