2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate

C19H29IO2S2 — CID 130358082

IUPAC2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate
SMILESCCCCC(COC(=O)CCSc1ccc(I)c(SC)c1)C(C)C
InChIInChI=1S/C19H29IO2S2/c1-5-6-7-15(14(2)3)13-22-19(21)10-11-24-16-8-9-17(20)18(12-16)23-4/h8-9,12,14-15H,5-7,10-11,13H2,1-4H3
InChIKeyLHIYFOVXPQAWNM-UHFFFAOYSA-N
MW480.48 g/mol
LogP6.50
Rot. Bonds11

About 2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate

2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate (PubChem CID 130358082) has the molecular formula C19H29IO2S2 and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate
PubChem CID130358082
Molecular FormulaC19H29IO2S2
Molecular Weight480.48 g/mol
Exact Mass480.07
IUPAC Name2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate
SMILESCCCCC(COC(=O)CCSc1ccc(I)c(SC)c1)C(C)C
InChIInChI=1S/C19H29IO2S2/c1-5-6-7-15(14(2)3)13-22-19(21)10-11-24-16-8-9-17(20)18(12-16)23-4/h8-9,12,14-15H,5-7,10-11,13H2,1-4H3
InChIKeyLHIYFOVXPQAWNM-UHFFFAOYSA-N
XLogP6.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
CID 130345015
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
butyl 3-(4-methylphenyl)sulfanylpropanoate
CID 10824720
2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990
2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
CID 168898247
propyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 78907883
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 78830378
hydrazinyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 66337335
2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid
CID 82365816
(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
CID 107143886

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate?
The IUPAC name of 2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate (CID 130358082) is 2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate.
What is the SMILES notation for 2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate?
The canonical SMILES for 2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate is CCCCC(COC(=O)CCSc1ccc(I)c(SC)c1)C(C)C.
What is the InChIKey of 2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate?
The InChIKey is LHIYFOVXPQAWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29IO2S2/c1-5-6-7-15(14(2)3)13-22-19(21)10-11-24-16-8-9-17(20)18(12-16)23-4/h8-9,12,14-15H,5-7,10-11,13H2,1-4H3.
What are the key properties of 2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate?
2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate has a molecular weight of 480.48 g/mol, XLogP of 6.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate is sourced from PubChem (CID 130358082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).